HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10233",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10231",
"results": [
{
"id": "mp-1200735",
"created_at": "2022-09-04T14:44:21.909577Z",
"structure_string": "K4 Hg2 H8 Pt2 C12 N12 O4\n1.0\n7.793591 0.000000 0.000000\n0.000000 9.717259 0.000000\n0.000000 4.285419 10.701110\nK Hg H Pt C N O\n4 2 8 2 12 12 4\ndirect\n0.787572 0.443730 0.642004 K\n0.287572 0.556270 0.857996 K\n0.212428 0.556270 0.357996 K\n0.712428 0.443730 0.142004 K\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.384175 0.303110 0.633838 H\n0.884175 0.696890 0.866162 H\n0.615825 0.696890 0.366162 H\n0.115825 0.303110 0.133838 H\n0.396129 0.469189 0.619749 H\n0.896129 0.530811 0.880251 H\n0.603871 0.530811 0.380251 H\n0.103871 0.469189 0.119749 H\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.019714 0.215208 0.895455 C\n0.519714 0.784792 0.604545 C\n0.980286 0.784792 0.104545 C\n0.480286 0.215208 0.395455 C\n0.038450 0.935072 0.856655 C\n0.538450 0.064928 0.643345 C\n0.961550 0.064928 0.143345 C\n0.461550 0.935072 0.356655 C\n0.530149 0.215876 0.976382 C\n0.030149 0.784124 0.523618 C\n0.469851 0.784124 0.023618 C\n0.969851 0.215876 0.476382 C\n0.026065 0.344313 0.841648 N\n0.526065 0.655687 0.658352 N\n0.973935 0.655687 0.158352 N\n0.473935 0.344313 0.341648 N\n0.057734 0.886034 0.778371 N\n0.557734 0.113966 0.721629 N\n0.942266 0.113966 0.221629 N\n0.442266 0.886034 0.278371 N\n0.548720 0.340758 0.960461 N\n0.048720 0.659242 0.539539 N\n0.451280 0.659242 0.039539 N\n0.951280 0.340758 0.460461 N\n0.334802 0.401321 0.589716 O\n0.834802 0.598679 0.910284 O\n0.665198 0.598679 0.410284 O\n0.165198 0.401321 0.089716 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
"K",
"Hg",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-Hg-K-N-O-Pt",
"density": 2.7292714391704997,
"density_atomic": 0.054292827414454986,
"volume": 810.420125371577,
"volume_molar": 11.091963794828372,
"formula_full": "K4 Hg2 H8 Pt2 C12 N12 O4",
"formula_reduced": "K2HgH4PtC6(N3O)2",
"formula_anonymous": "ABC2D2E4F6G6",
"energy": -291.4072424,
"energy_per_atom": -6.622891872727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.3272424,
"band_gap": 3.1651,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.961000Z",
"spacegroup": 14
},
{
"id": "mp-1192835",
"created_at": "2022-09-04T14:45:04.511880Z",
"structure_string": "Zr2 H12 O4 F12\n1.0\n6.389823 3.687300 0.000000\n-6.389823 3.687300 0.000000\n0.000000 2.654121 6.281725\nZr H O F\n2 12 4 12\ndirect\n0.047234 0.952766 0.750000 Zr\n0.952765 0.047234 0.250000 Zr\n0.383883 0.850130 0.873836 H\n0.850130 0.383883 0.373836 H\n0.616117 0.149870 0.126164 H\n0.149870 0.616117 0.626164 H\n0.596209 0.241024 0.563640 H\n0.241024 0.596209 0.063640 H\n0.403791 0.758976 0.436360 H\n0.758976 0.403791 0.936360 H\n0.522723 0.729536 0.943628 H\n0.729536 0.522723 0.443628 H\n0.477277 0.270464 0.056372 H\n0.270464 0.477277 0.556372 H\n0.611590 0.255811 0.009450 O\n0.255811 0.611590 0.509450 O\n0.388410 0.744189 0.990550 O\n0.744189 0.388410 0.490550 O\n0.996215 0.628716 0.799570 F\n0.628716 0.996215 0.299570 F\n0.003785 0.371284 0.200430 F\n0.371284 0.003785 0.700430 F\n0.933528 0.113588 0.938389 F\n0.113588 0.933528 0.438389 F\n0.066472 0.886412 0.061611 F\n0.886412 0.066472 0.561611 F\n0.708731 0.716083 0.895741 F\n0.716083 0.708731 0.395741 F\n0.291269 0.283917 0.104259 F\n0.283917 0.291269 0.604259 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Zr",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Zr",
"density": 2.7292612688893763,
"density_atomic": 0.10134796607929576,
"volume": 296.00988713012424,
"volume_molar": 5.942044022164402,
"formula_full": "Zr2 H12 O4 F12",
"formula_reduced": "ZrH6(OF3)2",
"formula_anonymous": "AB2C6D6",
"energy": -171.79150514,
"energy_per_atom": -5.726383504666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.49950514,
"band_gap": 6.0184,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002671,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.821000Z",
"spacegroup": 15
},
{
"id": "mp-766691",
"created_at": "2022-09-04T14:47:05.839231Z",
"structure_string": "Li12 Mn4 P4 C4 O28\n1.0\n6.574228 0.000000 0.000000\n-0.074843 8.578933 0.000000\n-0.044850 -0.803875 9.956798\nLi Mn P C O\n12 4 4 4 28\ndirect\n0.743520 0.910369 0.382026 Li\n0.744814 0.910045 0.879516 Li\n0.526851 0.720823 0.122509 Li\n0.968149 0.727400 0.623166 Li\n0.534269 0.726475 0.622715 Li\n0.748738 0.337398 0.105164 Li\n0.479892 0.275902 0.368234 Li\n0.019542 0.276066 0.367854 Li\n0.483952 0.275518 0.889886 Li\n0.015007 0.274765 0.889681 Li\n0.252643 0.104803 0.113370 Li\n0.250968 0.095613 0.618715 Li\n0.989156 0.730419 0.133985 Mn\n0.253728 0.652834 0.394848 Mn\n0.257817 0.655223 0.877330 Mn\n0.750054 0.339421 0.613601 Mn\n0.749843 0.587610 0.360465 P\n0.750801 0.587115 0.861053 P\n0.249642 0.406904 0.137875 P\n0.250193 0.407263 0.638283 P\n0.244388 0.966166 0.350198 C\n0.247339 0.966539 0.852317 C\n0.749135 0.040014 0.148865 C\n0.750280 0.032974 0.648920 C\n0.252169 0.930388 0.472562 O\n0.748958 0.890370 0.181596 O\n0.243501 0.930188 0.976157 O\n0.234827 0.850559 0.253849 O\n0.750786 0.887420 0.679142 O\n0.249845 0.854018 0.755460 O\n0.937107 0.689323 0.412112 O\n0.567711 0.689057 0.415120 O\n0.939693 0.687602 0.915315 O\n0.570356 0.689765 0.916631 O\n0.249816 0.579542 0.092886 O\n0.750277 0.574404 0.203586 O\n0.250960 0.578557 0.596645 O\n0.750035 0.579339 0.703860 O\n0.250246 0.423201 0.295944 O\n0.748708 0.422599 0.410108 O\n0.250569 0.419907 0.795348 O\n0.749875 0.420669 0.905156 O\n0.060661 0.312758 0.086564 O\n0.437799 0.315709 0.086281 O\n0.433985 0.310738 0.582742 O\n0.064885 0.309958 0.581610 O\n0.747137 0.148031 0.244923 O\n0.249097 0.108497 0.317023 O\n0.750252 0.143856 0.745676 O\n0.750415 0.067228 0.024765 O\n0.249926 0.110457 0.822390 O\n0.749688 0.068198 0.525971 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7292084226434494,
"density_atomic": 0.09259885347395173,
"volume": 561.562028569044,
"volume_molar": 6.503472272142162,
"formula_full": "Li12 Mn4 P4 C4 O28",
"formula_reduced": "Li3MnPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -381.77608116,
"energy_per_atom": -7.341847714615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.86808116,
"band_gap": 3.5184,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0054841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.857000Z",
"spacegroup": 1
},
{
"id": "mp-1193844",
"created_at": "2022-09-04T14:47:21.985315Z",
"structure_string": "Zn2 Se4 O20\n1.0\n0.000000 -7.846167 0.000000\n5.803317 -3.923083 -4.468404\n5.310429 -3.923083 6.155304\nZn Se O\n2 4 20\ndirect\n0.041464 0.250000 0.750000 Zn\n0.958536 0.750000 0.250000 Zn\n0.960742 0.183406 0.149119 Se\n0.293268 0.316594 0.350881 Se\n0.039258 0.816594 0.850881 Se\n0.706732 0.683406 0.649119 Se\n0.925082 0.521187 0.683311 O\n0.129581 0.978813 0.816689 O\n0.074918 0.478813 0.316689 O\n0.870419 0.021187 0.183311 O\n0.916315 0.320367 0.979264 O\n0.215946 0.179633 0.520736 O\n0.083685 0.679633 0.020736 O\n0.784054 0.820367 0.479264 O\n0.819988 0.318082 0.308067 O\n0.446137 0.181918 0.191933 O\n0.180012 0.681918 0.691933 O\n0.553863 0.818082 0.808067 O\n0.668357 0.250000 0.750000 O\n0.331643 0.750000 0.250000 O\n0.402376 0.250000 0.750000 O\n0.597624 0.750000 0.250000 O\n0.450983 0.300502 0.868443 O\n0.619928 0.199498 0.631557 O\n0.549017 0.699498 0.131557 O\n0.380072 0.800502 0.368443 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Zn",
"Se",
"O"
],
"chemical_system": "O-Se-Zn",
"density": 2.7291801815757677,
"density_atomic": 0.05573930962684422,
"volume": 466.45715876391694,
"volume_molar": 10.804117956099905,
"formula_full": "Zn2 Se4 O20",
"formula_reduced": "Zn(SeO5)2",
"formula_anonymous": "AB2C10",
"energy": -117.04553687,
"energy_per_atom": -4.501751418076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.04553687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.350000Z",
"spacegroup": 15
},
{
"id": "mp-1176370",
"created_at": "2022-09-04T14:43:13.455414Z",
"structure_string": "Na10 Co4 P2 C8 O32\n1.0\n-7.072658 6.992592 0.000000\n7.072658 0.000000 6.985949\n7.072658 6.992592 0.000000\nNa Co P C O\n10 4 2 8 32\ndirect\n0.673997 0.324243 0.094348 Na\n0.348060 0.266715 0.327079 Na\n0.905652 0.824243 0.326003 Na\n0.906206 0.233285 0.918655 Na\n0.081345 0.733285 0.093794 Na\n0.081410 0.175757 0.650245 Na\n0.672921 0.766715 0.651940 Na\n0.337975 0.250000 0.912025 Na\n0.349755 0.675757 0.918590 Na\n0.087975 0.750000 0.662025 Na\n0.499952 0.996481 0.003223 Co\n0.503472 0.003519 0.499703 Co\n0.500297 0.503519 0.496528 Co\n0.996777 0.496481 0.500048 Co\n0.129320 0.250000 0.120680 P\n0.879320 0.750000 0.870680 P\n0.713709 0.070488 0.716880 C\n0.712632 0.429512 0.356779 C\n0.350681 0.066835 0.716376 C\n0.716788 0.433165 0.716155 C\n0.643221 0.929512 0.287368 C\n0.283120 0.570488 0.286291 C\n0.283845 0.933165 0.283212 C\n0.283624 0.566835 0.649319 C\n0.650209 0.050292 0.141845 O\n0.858073 0.207503 0.606896 O\n0.685601 0.292497 0.349430 O\n0.399631 0.052193 0.307337 O\n0.858155 0.550292 0.349791 O\n0.320717 0.378290 0.058585 O\n0.063126 0.121710 0.057573 O\n0.597618 0.453622 0.363454 O\n0.682924 0.046378 0.856005 O\n0.350168 0.040367 0.600741 O\n0.858892 0.459633 0.690199 O\n0.066468 0.379306 0.056056 O\n0.064638 0.120694 0.312837 O\n0.650570 0.792497 0.314399 O\n0.393104 0.707503 0.141927 O\n0.692663 0.552193 0.600369 O\n0.307863 0.449708 0.400082 O\n0.346411 0.205858 0.691206 O\n0.602936 0.294142 0.859447 O\n0.942427 0.621710 0.936874 O\n0.941415 0.878290 0.679283 O\n0.143995 0.546378 0.317076 O\n0.636546 0.953622 0.402382 O\n0.309801 0.959633 0.141108 O\n0.399259 0.540367 0.649832 O\n0.943944 0.879306 0.933532 O\n0.687163 0.620694 0.935362 O\n0.140470 0.447807 0.652561 O\n0.599918 0.949708 0.692137 O\n0.308794 0.705858 0.653589 O\n0.140553 0.794142 0.397064 O\n0.347439 0.947807 0.859530 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Na-O-P",
"density": 2.729073336241266,
"density_atomic": 0.0810423028831067,
"volume": 690.9971460309184,
"volume_molar": 7.430860853850832,
"formula_full": "Na10 Co4 P2 C8 O32",
"formula_reduced": "Na5Co2P(CO4)4",
"formula_anonymous": "AB2C4D5E16",
"energy": -393.04426106,
"energy_per_atom": -7.018647518928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.50826106,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9037695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.007000Z",
"spacegroup": 43
},
{
"id": "mp-1577488",
"created_at": "2022-09-04T14:45:17.268363Z",
"structure_string": "Na8 Co4 Si4 C4 O28\n1.0\n-0.000003 6.292022 0.000004\n0.054738 0.000009 10.299205\n9.624271 -0.000008 -5.348373\nNa Co Si C O\n8 4 4 4 28\ndirect\n0.003957 0.245178 0.237891 Na\n0.999168 0.739286 0.243438 Na\n0.496043 0.245181 0.237893 Na\n0.500832 0.739285 0.243437 Na\n0.503941 0.754831 0.762121 Na\n0.499193 0.260719 0.756553 Na\n0.996058 0.754835 0.762121 Na\n0.000809 0.260720 0.756553 Na\n0.750000 0.091027 0.374665 Co\n0.250001 0.908994 0.625382 Co\n0.750000 0.605492 0.400356 Co\n0.250000 0.394535 0.599650 Co\n0.250000 0.559390 0.426152 Si\n0.250000 0.049408 0.429591 Si\n0.750000 0.440646 0.573863 Si\n0.750000 0.950584 0.570430 Si\n0.750001 0.391871 0.056132 C\n0.749999 0.904022 0.074876 C\n0.249998 0.608079 0.943856 C\n0.250001 0.096009 0.925100 C\n0.250001 0.138862 0.054884 O\n0.249999 0.677896 0.076157 O\n0.749999 0.861188 0.945088 O\n0.750001 0.321939 0.923831 O\n0.750001 0.533398 0.120851 O\n0.749999 0.046022 0.161371 O\n0.250000 0.466555 0.879043 O\n0.250001 0.953978 0.838622 O\n0.750000 0.320209 0.124170 O\n0.750000 0.813501 0.122635 O\n0.249997 0.679849 0.875919 O\n0.250001 0.186462 0.877288 O\n0.750000 0.297964 0.416829 O\n0.750000 0.800439 0.419399 O\n0.250000 0.702032 0.583183 O\n0.250001 0.199584 0.580591 O\n0.250000 0.399520 0.429540 O\n0.249999 0.896993 0.444691 O\n0.750000 0.600497 0.570453 O\n0.750001 0.103026 0.555368 O\n0.032439 0.555466 0.339923 O\n0.036995 0.042478 0.338597 O\n0.467560 0.555465 0.339923 O\n0.463005 0.042477 0.338598 O\n0.532436 0.444579 0.660088 O\n0.537010 0.957476 0.661404 O\n0.967564 0.444578 0.660088 O\n0.962990 0.957475 0.661404 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Co",
"Si",
"C",
"O"
],
"chemical_system": "C-Co-Na-O-Si",
"density": 2.7290257168743945,
"density_atomic": 0.07673591119995535,
"volume": 625.5219915864885,
"volume_molar": 7.847878087102852,
"formula_full": "Na8 Co4 Si4 C4 O28",
"formula_reduced": "Na2CoSiCO7",
"formula_anonymous": "ABCD2E7",
"energy": -335.0365991,
"energy_per_atom": -6.979929147916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.2485991,
"band_gap": 0.2145,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0553707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.626000Z",
"spacegroup": 11
},
{
"id": "mp-753782",
"created_at": "2022-09-04T14:41:04.963330Z",
"structure_string": "Li4 V4 F20\n1.0\n8.745242 0.000000 0.000000\n0.000000 6.322682 0.000000\n0.000000 5.788459 6.729294\nLi V F\n4 4 20\ndirect\n0.896237 0.471900 0.782112 Li\n0.396237 0.528100 0.717888 Li\n0.603763 0.471900 0.282112 Li\n0.103763 0.528100 0.217888 Li\n0.377121 0.886737 0.931481 V\n0.877121 0.113263 0.568519 V\n0.122879 0.886737 0.431481 V\n0.622879 0.113263 0.068519 V\n0.604045 0.885089 0.978874 F\n0.167616 0.858699 0.955634 F\n0.390859 0.712305 0.830234 F\n0.618539 0.428427 0.800489 F\n0.889329 0.767857 0.812723 F\n0.118539 0.571573 0.699511 F\n0.389329 0.232143 0.687277 F\n0.890859 0.287695 0.669766 F\n0.667616 0.141301 0.544366 F\n0.104045 0.114911 0.521126 F\n0.895955 0.885089 0.478874 F\n0.332384 0.858699 0.455634 F\n0.109141 0.712305 0.330234 F\n0.610671 0.767857 0.312723 F\n0.881461 0.428427 0.300489 F\n0.110671 0.232143 0.187277 F\n0.381461 0.571573 0.199511 F\n0.609141 0.287695 0.169766 F\n0.832384 0.141301 0.044366 F\n0.395955 0.114911 0.021126 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.728987269161308,
"density_atomic": 0.07525153395070591,
"volume": 372.0854383957357,
"volume_molar": 8.002681731305104,
"formula_full": "Li4 V4 F20",
"formula_reduced": "LiVF5",
"formula_anonymous": "ABC5",
"energy": -168.06839093,
"energy_per_atom": -6.0024425332142854,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.02839093,
"band_gap": 4.2767,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.453000Z",
"spacegroup": 14
},
{
"id": "mp-8543",
"created_at": "2022-09-04T14:46:22.517706Z",
"structure_string": "Na6 Al2 As4\n1.0\n-3.118251 3.502925 6.846184\n3.118251 -3.502925 6.846184\n3.118251 3.502925 -6.846184\nNa Al As\n6 2 4\ndirect\n0.625104 0.310525 0.314580 Na\n0.374896 0.689475 0.685420 Na\n0.004055 0.189475 0.814580 Na\n0.995945 0.810525 0.185420 Na\n0.500000 0.250000 0.750000 Na\n0.500000 0.750000 0.250000 Na\n0.000000 0.750000 0.750000 Al\n0.000000 0.250000 0.250000 Al\n0.695081 0.896585 0.798496 As\n0.304919 0.103415 0.201504 As\n0.901911 0.603415 0.298496 As\n0.098089 0.396585 0.701504 As\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Al",
"As"
],
"chemical_system": "Al-As-Na",
"density": 2.7289776870420304,
"density_atomic": 0.04011721521975284,
"volume": 299.1234544637949,
"volume_molar": 15.011362894986863,
"formula_full": "Na6 Al2 As4",
"formula_reduced": "Na3AlAs2",
"formula_anonymous": "AB2C3",
"energy": -40.2160453,
"energy_per_atom": -3.351337108333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.2160453,
"band_gap": 0.8472,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001742,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.042000Z",
"spacegroup": 72
},
{
"id": "mp-1245157",
"created_at": "2022-09-04T14:39:35.929061Z",
"structure_string": "Mg40 O40\n1.0\n9.519906 -0.220692 -0.060578\n-0.229843 11.008340 0.046700\n-0.053185 0.028031 9.365832\nMg O\n40 40\ndirect\n0.534008 0.798046 0.251113 Mg\n0.149973 0.526894 0.821209 Mg\n0.730108 0.447276 0.091298 Mg\n0.585409 0.042355 0.578448 Mg\n0.311304 0.349174 0.636400 Mg\n0.285957 0.512240 0.144566 Mg\n0.624380 0.312088 0.724296 Mg\n0.651423 0.556644 0.671837 Mg\n0.891962 0.191991 0.245169 Mg\n0.922153 0.881636 0.399732 Mg\n0.009896 0.338778 0.031906 Mg\n0.058702 0.131218 0.492293 Mg\n0.060177 0.635745 0.556910 Mg\n0.269957 0.800775 0.061765 Mg\n0.859030 0.601625 0.903657 Mg\n0.996012 0.634161 0.170199 Mg\n0.772371 0.129418 0.964713 Mg\n0.757206 0.867896 0.048336 Mg\n0.416913 0.724407 0.862371 Mg\n0.189154 0.773956 0.337049 Mg\n0.789280 0.352258 0.437528 Mg\n0.693337 0.005324 0.315939 Mg\n0.425584 0.108731 0.815358 Mg\n0.479993 0.457228 0.913734 Mg\n0.766216 0.656144 0.366106 Mg\n0.433452 0.003514 0.121867 Mg\n0.373124 0.597352 0.529752 Mg\n0.235169 0.879784 0.651306 Mg\n0.340322 0.261893 0.058456 Mg\n0.359767 0.082725 0.409984 Mg\n0.594812 0.235940 0.203471 Mg\n0.522444 0.488972 0.321342 Mg\n0.991557 0.345444 0.657133 Mg\n0.182047 0.352455 0.359259 Mg\n0.107965 0.163801 0.857930 Mg\n0.027638 0.814440 0.889621 Mg\n0.595609 0.788014 0.534724 Mg\n0.866061 0.807671 0.672049 Mg\n0.123554 0.052610 0.143216 Mg\n0.847215 0.039397 0.697302 Mg\n0.654740 0.031346 0.099881 O\n0.771984 0.275402 0.092765 O\n0.999370 0.662505 0.764112 O\n0.698869 0.182486 0.381068 O\n0.495662 0.437838 0.615689 O\n0.500963 0.694779 0.685858 O\n0.385327 0.022013 0.634451 O\n0.745511 0.832837 0.270200 O\n0.539020 0.664548 0.380632 O\n0.233147 0.825189 0.858792 O\n0.982576 0.703577 0.367713 O\n0.934975 0.497750 0.050733 O\n0.250596 0.218372 0.492606 O\n0.105109 0.346716 0.844713 O\n0.241582 0.921239 0.213265 O\n0.242985 0.734457 0.528386 O\n0.275799 0.092442 0.966303 O\n0.673369 0.519036 0.888847 O\n0.156151 0.478143 0.609586 O\n0.437537 0.287271 0.844616 O\n0.197093 0.667600 0.170982 O\n0.660376 0.129310 0.762983 O\n0.503654 0.946823 0.381306 O\n0.900876 0.741951 0.036741 O\n0.479867 0.817911 0.047968 O\n0.407620 0.157785 0.220198 O\n0.992004 0.162581 0.683471 O\n0.743156 0.935685 0.551967 O\n0.503730 0.402249 0.123537 O\n0.031723 0.911004 0.588364 O\n0.768792 0.679915 0.572051 O\n0.982655 0.042477 0.312980 O\n0.184072 0.345373 0.146123 O\n0.853296 0.917938 0.852933 O\n0.731675 0.483487 0.304291 O\n0.324068 0.487214 0.357754 O\n0.325196 0.564895 0.932376 O\n0.791959 0.395606 0.639919 O\n0.983060 0.143640 0.029615 O\n0.981915 0.297012 0.402860 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Mg",
"O"
],
"chemical_system": "Mg-O",
"density": 2.728925953408256,
"density_atomic": 0.08154929099910162,
"volume": 981.001784563416,
"volume_molar": 7.384663540565108,
"formula_full": "Mg40 O40",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy": -478.33639268,
"energy_per_atom": -5.9792049085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.85639268,
"band_gap": 2.0815,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.911000Z",
"spacegroup": 1
},
{
"id": "mp-849954",
"created_at": "2022-09-04T14:40:23.790061Z",
"structure_string": "Li40 Cr10 P20 O90\n1.0\n12.623856 0.000000 -0.277879\n0.000000 7.160877 0.000000\n-2.339878 0.000000 19.283124\nLi Cr P O\n40 10 20 90\ndirect\n0.094668 0.518099 0.949559 Li\n0.083678 0.266884 0.832035 Li\n0.104469 0.012072 0.701398 Li\n0.109542 0.793839 0.559631 Li\n0.094668 0.481901 0.449559 Li\n0.083678 0.733116 0.332035 Li\n0.104469 0.987928 0.201398 Li\n0.109542 0.206161 0.059631 Li\n0.289868 0.796378 0.975112 Li\n0.299073 0.953444 0.837184 Li\n0.303816 0.542548 0.846140 Li\n0.296220 0.972191 0.640392 Li\n0.289868 0.203622 0.475112 Li\n0.299073 0.046556 0.337184 Li\n0.303816 0.457452 0.346140 Li\n0.296220 0.027809 0.140392 Li\n0.518267 0.255087 0.865074 Li\n0.500000 0.580600 0.750000 Li\n0.481733 0.255087 0.634926 Li\n0.500000 0.000000 0.500000 Li\n0.518267 0.744913 0.365074 Li\n0.500000 0.419400 0.250000 Li\n0.481733 0.744913 0.134926 Li\n0.500000 0.000000 0.000000 Li\n0.703780 0.972191 0.859608 Li\n0.696184 0.542548 0.653860 Li\n0.700927 0.953444 0.662816 Li\n0.710132 0.796378 0.524888 Li\n0.703780 0.027809 0.359608 Li\n0.696184 0.457452 0.153860 Li\n0.700927 0.046556 0.162816 Li\n0.710132 0.203622 0.024888 Li\n0.890458 0.793839 0.940369 Li\n0.895531 0.012072 0.798602 Li\n0.916322 0.266884 0.667965 Li\n0.905332 0.518099 0.550441 Li\n0.890458 0.206161 0.440369 Li\n0.895531 0.987928 0.298602 Li\n0.916322 0.733116 0.167965 Li\n0.905332 0.481901 0.050441 Li\n0.100938 0.536909 0.699150 Cr\n0.100938 0.463091 0.199150 Cr\n0.298265 0.519971 0.598250 Cr\n0.298265 0.480029 0.098250 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.701735 0.519971 0.901750 Cr\n0.701735 0.480029 0.401750 Cr\n0.899062 0.536909 0.800850 Cr\n0.899062 0.463091 0.300850 Cr\n0.100128 0.801552 0.833804 P\n0.098455 0.241832 0.568392 P\n0.100128 0.198448 0.333804 P\n0.098455 0.758168 0.068392 P\n0.291584 0.256343 0.953356 P\n0.306086 0.277703 0.740900 P\n0.291584 0.743657 0.453356 P\n0.306086 0.722297 0.240900 P\n0.504160 0.796011 0.873517 P\n0.495840 0.796011 0.626483 P\n0.504160 0.203989 0.373517 P\n0.495840 0.203989 0.126483 P\n0.693914 0.277703 0.759100 P\n0.708416 0.256343 0.546644 P\n0.693914 0.722297 0.259100 P\n0.708416 0.743657 0.046644 P\n0.901545 0.241832 0.931608 P\n0.899872 0.801552 0.666196 P\n0.901545 0.758168 0.431608 P\n0.899872 0.198448 0.166196 P\n0.016760 0.665661 0.860868 O\n0.000000 0.428015 0.750000 O\n0.000302 0.271194 0.513429 O\n0.059406 0.002426 0.830382 O\n0.016760 0.334339 0.360868 O\n0.000000 0.571985 0.250000 O\n0.071388 0.316318 0.639878 O\n0.117995 0.757892 0.756940 O\n0.000302 0.728806 0.013429 O\n0.059406 0.997574 0.330382 O\n0.142448 0.044530 0.584406 O\n0.206046 0.763496 0.881370 O\n0.071388 0.683682 0.139878 O\n0.192766 0.331450 0.906550 O\n0.117995 0.242108 0.256940 O\n0.215464 0.415909 0.758911 O\n0.192602 0.637217 0.640434 O\n0.188044 0.364717 0.539832 O\n0.142448 0.955470 0.084406 O\n0.206046 0.236504 0.381370 O\n0.192766 0.668550 0.406550 O\n0.265153 0.075420 0.743114 O\n0.215464 0.584091 0.258911 O\n0.192602 0.362783 0.140434 O\n0.326448 0.055816 0.940261 O\n0.188044 0.635283 0.039832 O\n0.273274 0.728791 0.531156 O\n0.328430 0.311458 0.664985 O\n0.265153 0.924580 0.243114 O\n0.384575 0.392554 0.936765 O\n0.326448 0.944184 0.440261 O\n0.403730 0.328444 0.793303 O\n0.273274 0.271209 0.031156 O\n0.402935 0.766303 0.821151 O\n0.328430 0.688542 0.164985 O\n0.410229 0.664572 0.653868 O\n0.398942 0.399510 0.551830 O\n0.384575 0.607446 0.436765 O\n0.481919 0.739803 0.948543 O\n0.403730 0.671556 0.293303 O\n0.402935 0.233697 0.321151 O\n0.450904 0.994844 0.618738 O\n0.410229 0.335428 0.153868 O\n0.398942 0.600490 0.051830 O\n0.549096 0.994844 0.881262 O\n0.481919 0.260197 0.448543 O\n0.518081 0.739803 0.551457 O\n0.450904 0.005156 0.118738 O\n0.601058 0.399510 0.948170 O\n0.589771 0.664572 0.846132 O\n0.549096 0.005156 0.381262 O\n0.597065 0.766303 0.678849 O\n0.596270 0.328444 0.706697 O\n0.518081 0.260197 0.051457 O\n0.615425 0.392554 0.563235 O\n0.601058 0.600490 0.448170 O\n0.589771 0.335428 0.346132 O\n0.671570 0.311458 0.835015 O\n0.597065 0.233697 0.178849 O\n0.726726 0.728791 0.968844 O\n0.596270 0.671556 0.206697 O\n0.673552 0.055816 0.559739 O\n0.615425 0.607446 0.063235 O\n0.734847 0.075420 0.756886 O\n0.671570 0.688542 0.335015 O\n0.726726 0.271209 0.468844 O\n0.811956 0.364717 0.960168 O\n0.673552 0.944184 0.059739 O\n0.807398 0.637217 0.859566 O\n0.784536 0.415909 0.741089 O\n0.734847 0.924580 0.256886 O\n0.807234 0.331450 0.593450 O\n0.793954 0.763496 0.618630 O\n0.857552 0.044530 0.915594 O\n0.811956 0.635283 0.460168 O\n0.807398 0.362783 0.359566 O\n0.784536 0.584091 0.241089 O\n0.882005 0.757892 0.743060 O\n0.807234 0.668550 0.093450 O\n0.928612 0.316318 0.860122 O\n0.793954 0.236504 0.118630 O\n0.857552 0.955470 0.415594 O\n0.940594 0.002426 0.669618 O\n0.999698 0.271194 0.986571 O\n0.882005 0.242108 0.243060 O\n0.928612 0.683682 0.360122 O\n0.983240 0.665661 0.639132 O\n0.940594 0.997574 0.169618 O\n0.999698 0.728806 0.486571 O\n0.983240 0.334339 0.139132 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.728906439663527,
"density_atomic": 0.09203349404072347,
"volume": 1738.497507540052,
"volume_molar": 6.543422938322097,
"formula_full": "Li40 Cr10 P20 O90",
"formula_reduced": "Li4CrP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1137.02081087,
"energy_per_atom": -7.106380067937501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1055.20081087,
"band_gap": 0.5763,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.200000Z",
"spacegroup": 13
},
{
"id": "mp-752967",
"created_at": "2022-09-04T14:42:43.638291Z",
"structure_string": "Li4 V2 P4 H3 O16\n1.0\n4.952374 0.000000 0.000000\n-1.608466 7.544443 0.000000\n-0.109687 -0.173046 8.347696\nLi V P H O\n4 2 4 3 16\ndirect\n0.123710 0.678849 0.643417 Li\n0.390433 0.853563 0.126592 Li\n0.584849 0.152902 0.880340 Li\n0.876115 0.318879 0.352148 Li\n0.497928 0.002315 0.499532 V\n0.001507 0.496710 0.003019 V\n0.110855 0.254088 0.672409 P\n0.377990 0.242420 0.154181 P\n0.622233 0.750454 0.845347 P\n0.881921 0.747366 0.327212 P\n0.458189 0.460140 0.598386 H\n0.538768 0.528669 0.379537 H\n0.943203 0.969481 0.981518 H\n0.104578 0.823083 0.452157 O\n0.980703 0.300081 0.829858 O\n0.257123 0.444787 0.596854 O\n0.384083 0.660301 0.950574 O\n0.159615 0.363706 0.173842 O\n0.260082 0.067492 0.060667 O\n0.335472 0.149165 0.696206 O\n0.518112 0.796464 0.682135 O\n0.478759 0.209215 0.324436 O\n0.747513 0.935156 0.937057 O\n0.659185 0.853466 0.303335 O\n0.847048 0.639974 0.827384 O\n0.624810 0.345124 0.054945 O\n0.736556 0.558186 0.406358 O\n0.007766 0.700396 0.168840 O\n0.891552 0.177178 0.546826 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.7288735057639935,
"density_atomic": 0.09298026003949139,
"volume": 311.89415890730857,
"volume_molar": 6.476794921246965,
"formula_full": "Li4 V2 P4 H3 O16",
"formula_reduced": "Li4V2P4H3O16",
"formula_anonymous": "A2B3C4D4E16",
"energy": -208.52838064,
"energy_per_atom": -7.190633815172413,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.13638064,
"band_gap": 0.5921000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.999943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.843000Z",
"spacegroup": 1
},
{
"id": "mp-757292",
"created_at": "2022-09-04T14:40:04.606871Z",
"structure_string": "Li12 Si24 Ni4 O60\n1.0\n7.046634 -8.420852 0.000000\n7.046634 8.420852 0.000000\n0.000000 0.000000 10.009275\nLi Si Ni O\n12 24 4 60\ndirect\n0.234511 0.234511 0.000000 Li\n0.018137 0.481863 0.250000 Li\n0.481863 0.018137 0.750000 Li\n0.265489 0.265489 0.500000 Li\n0.433625 0.566375 0.714994 Li\n0.933625 0.066375 0.785006 Li\n0.566375 0.433625 0.285006 Li\n0.066375 0.933625 0.214994 Li\n0.734511 0.734511 0.500000 Li\n0.981863 0.518137 0.750000 Li\n0.518137 0.981863 0.250000 Li\n0.765489 0.765489 0.000000 Li\n0.186572 0.044216 0.802435 Si\n0.044216 0.186572 0.197565 Si\n0.455784 0.313428 0.697565 Si\n0.313428 0.455784 0.302435 Si\n0.261173 0.518667 0.007288 Si\n0.761173 0.018667 0.492712 Si\n0.018667 0.761173 0.507288 Si\n0.518667 0.261173 0.992712 Si\n0.076167 0.702970 0.044969 Si\n0.576167 0.202970 0.455031 Si\n0.702970 0.076167 0.955031 Si\n0.202970 0.576167 0.544969 Si\n0.297030 0.923833 0.044969 Si\n0.797030 0.423833 0.455031 Si\n0.923833 0.297030 0.955031 Si\n0.423833 0.797030 0.544969 Si\n0.481333 0.738827 0.007288 Si\n0.981333 0.238827 0.492712 Si\n0.738827 0.481333 0.992712 Si\n0.238827 0.981333 0.507288 Si\n0.686572 0.544216 0.697565 Si\n0.544216 0.686572 0.302435 Si\n0.955784 0.813428 0.802435 Si\n0.813428 0.955784 0.197565 Si\n0.342664 0.157336 0.250000 Ni\n0.157336 0.342664 0.750000 Ni\n0.657336 0.842664 0.750000 Ni\n0.842664 0.657336 0.250000 Ni\n0.017159 0.280917 0.079342 O\n0.280917 0.017159 0.920658 O\n0.262063 0.030938 0.663119 O\n0.030938 0.262063 0.336881 O\n0.170845 0.138688 0.168094 O\n0.138688 0.170845 0.831906 O\n0.100636 0.259492 0.588601 O\n0.259492 0.100636 0.411399 O\n0.010418 0.643311 0.176830 O\n0.510418 0.143311 0.323170 O\n0.643311 0.010418 0.823170 O\n0.143311 0.510418 0.676830 O\n0.399364 0.240508 0.088601 O\n0.240508 0.399364 0.911399 O\n0.329155 0.361312 0.668094 O\n0.361312 0.329155 0.331906 O\n0.237937 0.469062 0.163119 O\n0.469062 0.237937 0.836881 O\n0.482841 0.219083 0.579342 O\n0.219083 0.482841 0.420658 O\n0.115031 0.667091 0.481841 O\n0.615031 0.167091 0.018159 O\n0.667091 0.115031 0.518159 O\n0.167091 0.615031 0.981841 O\n0.403583 0.596417 0.988097 O\n0.657175 0.342825 0.420115 O\n0.438056 0.561944 0.300513 O\n0.061944 0.938056 0.800513 O\n0.842825 0.157175 0.920115 O\n0.903583 0.096417 0.511903 O\n0.938056 0.061944 0.199487 O\n0.596417 0.403583 0.011903 O\n0.561944 0.438056 0.699487 O\n0.157175 0.842825 0.079885 O\n0.096417 0.903583 0.488097 O\n0.342825 0.657175 0.579885 O\n0.332909 0.884969 0.481841 O\n0.884969 0.332909 0.518159 O\n0.832909 0.384969 0.018159 O\n0.384969 0.832909 0.981841 O\n0.780917 0.517159 0.579342 O\n0.517159 0.780917 0.420658 O\n0.762063 0.530938 0.836881 O\n0.530938 0.762063 0.163119 O\n0.670845 0.638688 0.331906 O\n0.638688 0.670845 0.668094 O\n0.759492 0.600636 0.088601 O\n0.600636 0.759492 0.911399 O\n0.856689 0.489582 0.323170 O\n0.989582 0.356689 0.823170 O\n0.356689 0.989582 0.176830 O\n0.489582 0.856689 0.676830 O\n0.899364 0.740508 0.411399 O\n0.740508 0.899364 0.588601 O\n0.861312 0.829155 0.168094 O\n0.829155 0.861312 0.831906 O\n0.737937 0.969062 0.336881 O\n0.969062 0.737937 0.663119 O\n0.982841 0.719083 0.920658 O\n0.719083 0.982841 0.079342 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.7288313686823233,
"density_atomic": 0.0841840147368196,
"volume": 1187.8739724236857,
"volume_molar": 7.153544267075794,
"formula_full": "Li12 Si24 Ni4 O60",
"formula_reduced": "Li3Si6NiO15",
"formula_anonymous": "AB3C6D15",
"energy": -756.11287202,
"energy_per_atom": -7.5611287202,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -704.72887202,
"band_gap": 2.1011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0072791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.191000Z",
"spacegroup": 64
}
]
}