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=-is_gap_direct&page=35",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=33",
"results": [
{
"id": "mp-1195839",
"created_at": "2022-09-04T14:39:07.606050Z",
"structure_string": "H24 C8 Se2 N4 O4\n1.0\n4.903526 4.519414 0.000000\n-4.903526 4.519414 0.000000\n0.000000 4.175425 10.555018\nH C Se N O\n24 8 2 4 4\ndirect\n0.545149 0.853712 0.222539 H\n0.146288 0.454851 0.277461 H\n0.454851 0.146288 0.777461 H\n0.853712 0.545149 0.722539 H\n0.463713 0.811227 0.391620 H\n0.188773 0.536287 0.108380 H\n0.536287 0.188773 0.608380 H\n0.811227 0.463713 0.891620 H\n0.574078 0.613645 0.325483 H\n0.386355 0.425922 0.174517 H\n0.425922 0.386355 0.674517 H\n0.613645 0.574078 0.825483 H\n0.008460 0.855018 0.416011 H\n0.144982 0.991540 0.083989 H\n0.991540 0.144982 0.583989 H\n0.855018 0.008460 0.916011 H\n0.844097 0.615130 0.438489 H\n0.384870 0.155903 0.061511 H\n0.155903 0.384870 0.561511 H\n0.615130 0.844097 0.938489 H\n0.737801 0.813609 0.505325 H\n0.186391 0.262199 0.994675 H\n0.262199 0.186391 0.494675 H\n0.813609 0.737801 0.005325 H\n0.580617 0.782987 0.311767 C\n0.217013 0.419383 0.188233 C\n0.419383 0.217013 0.688233 C\n0.782987 0.580617 0.811767 C\n0.849638 0.784952 0.423609 C\n0.215048 0.150362 0.076391 C\n0.150362 0.215048 0.576391 C\n0.784952 0.849638 0.923609 C\n0.841893 0.158107 0.250000 Se\n0.158107 0.841893 0.750000 Se\n0.797087 0.865481 0.303659 N\n0.134519 0.202913 0.196341 N\n0.202913 0.134519 0.696341 N\n0.865481 0.797087 0.803659 N\n0.735553 0.224249 0.132183 O\n0.775751 0.264447 0.367817 O\n0.264447 0.775751 0.867817 O\n0.224249 0.735553 0.632183 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se",
"density": 1.4134914741534188,
"density_atomic": 0.08977795475473305,
"volume": 467.820859973264,
"volume_molar": 6.707816831483919,
"formula_full": "H24 C8 Se2 N4 O4",
"formula_reduced": "H12C4Se(NO)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -224.97087051,
"energy_per_atom": -5.356449297857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.77887051,
"band_gap": 3.4793,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0054747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.555000Z",
"spacegroup": 15
},
{
"id": "mp-556094",
"created_at": "2022-09-04T14:39:12.805163Z",
"structure_string": "Ag2 Bi2 S2 Cl4\n1.0\n2.035271 -7.085201 0.000000\n2.035271 7.085201 0.000000\n0.000000 0.000000 8.704502\nAg Bi S Cl\n2 2 2 4\ndirect\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.708947 0.291053 0.750000 Bi\n0.291053 0.708947 0.250000 Bi\n0.082711 0.917289 0.750000 S\n0.917289 0.082711 0.250000 S\n0.340673 0.659327 0.562402 Cl\n0.659327 0.340673 0.437598 Cl\n0.659327 0.340673 0.062402 Cl\n0.340673 0.659327 0.937598 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ag",
"Bi",
"S",
"Cl"
],
"chemical_system": "Ag-Bi-Cl-S",
"density": 5.553841211740978,
"density_atomic": 0.03983379235670673,
"volume": 251.0431321841321,
"volume_molar": 15.118170788441299,
"formula_full": "Ag2 Bi2 S2 Cl4",
"formula_reduced": "AgBiSCl2",
"formula_anonymous": "ABCD2",
"energy": -38.58724502,
"energy_per_atom": -3.858724502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.12524502,
"band_gap": 1.0752000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0076095,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.177000Z",
"spacegroup": 63
},
{
"id": "mp-540703",
"created_at": "2022-09-04T14:39:12.898526Z",
"structure_string": "Cs8 S4\n1.0\n5.438157 0.000000 0.000000\n0.000000 8.827536 0.000000\n0.000000 0.000000 10.539134\nCs S\n8 4\ndirect\n0.750000 0.477222 0.330810 Cs\n0.250000 0.522778 0.669190 Cs\n0.750000 0.977222 0.169190 Cs\n0.250000 0.022778 0.830810 Cs\n0.750000 0.354339 0.925503 Cs\n0.250000 0.645661 0.074497 Cs\n0.750000 0.854339 0.574497 Cs\n0.250000 0.145661 0.425503 Cs\n0.750000 0.253613 0.609239 S\n0.250000 0.746387 0.390761 S\n0.750000 0.753613 0.890761 S\n0.250000 0.246387 0.109239 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cs",
"S"
],
"chemical_system": "Cs-S",
"density": 3.910644127936406,
"density_atomic": 0.02371838316735879,
"volume": 505.93667853862763,
"volume_molar": 25.39018244838739,
"formula_full": "Cs8 S4",
"formula_reduced": "Cs2S",
"formula_anonymous": "AB2",
"energy": -37.22936818,
"energy_per_atom": -3.1024473483333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.21736818,
"band_gap": 2.0952,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.234000Z",
"spacegroup": 62
},
{
"id": "mp-19590",
"created_at": "2022-09-04T14:39:12.941126Z",
"structure_string": "Fe2 Sb8 C12 O12 F44\n1.0\n9.944078 0.000806 0.000000\n-3.786953 10.130015 0.000000\n0.000000 0.000000 12.680306\nFe Sb C O F\n2 8 12 12 44\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.484606 0.724066 0.867658 Sb\n0.515394 0.275934 0.132342 Sb\n0.015394 0.775934 0.367658 Sb\n0.984606 0.224066 0.632342 Sb\n0.901471 0.502454 0.797858 Sb\n0.598529 0.997546 0.297858 Sb\n0.098530 0.497546 0.202142 Sb\n0.401471 0.002454 0.702142 Sb\n0.864908 0.834880 0.049905 C\n0.978289 0.930971 0.858459 C\n0.521711 0.569029 0.358459 C\n0.021711 0.069029 0.141541 C\n0.478289 0.430971 0.641542 C\n0.152804 0.932392 0.021563 C\n0.347196 0.567608 0.521563 C\n0.847196 0.067609 0.978437 C\n0.364907 0.334880 0.450095 C\n0.135093 0.165120 0.950095 C\n0.635093 0.665120 0.549905 C\n0.652804 0.432392 0.478437 C\n0.285266 0.237236 0.421829 O\n0.240947 0.889317 0.031117 O\n0.259052 0.610683 0.531117 O\n0.759052 0.110683 0.968883 O\n0.740947 0.389317 0.468883 O\n0.785266 0.737236 0.078171 O\n0.714733 0.762764 0.578171 O\n0.214734 0.262764 0.921829 O\n0.032581 0.112326 0.223888 O\n0.467420 0.387675 0.723888 O\n0.532581 0.612326 0.276112 O\n0.967420 0.887675 0.776112 O\n0.572794 0.104441 0.771530 F\n0.927206 0.395560 0.271529 F\n0.427206 0.895559 0.228470 F\n0.072794 0.604441 0.728470 F\n0.292058 0.056244 0.806161 F\n0.207942 0.443756 0.306161 F\n0.707943 0.943757 0.193839 F\n0.792057 0.556243 0.693839 F\n0.568496 0.599097 0.908776 F\n0.931504 0.900903 0.408776 F\n0.431504 0.400902 0.091223 F\n0.068495 0.099097 0.591223 F\n0.451261 0.654301 0.726508 F\n0.048740 0.845699 0.226508 F\n0.548740 0.345700 0.273492 F\n0.001196 0.420336 0.884520 F\n0.665577 0.846166 0.820307 F\n0.834422 0.653835 0.320307 F\n0.334423 0.153835 0.179693 F\n0.165577 0.346165 0.679693 F\n0.519516 0.817585 0.997509 F\n0.980483 0.682416 0.497509 F\n0.480484 0.182416 0.002491 F\n0.019516 0.317584 0.502491 F\n0.295716 0.620430 0.907143 F\n0.498804 0.079664 0.384520 F\n0.704284 0.379570 0.092857 F\n0.795716 0.120431 0.592857 F\n0.998803 0.579664 0.115479 F\n0.501196 0.920336 0.615479 F\n0.725044 0.382318 0.848214 F\n0.774956 0.117681 0.348214 F\n0.274956 0.617681 0.151786 F\n0.225045 0.882319 0.651786 F\n0.911006 0.642187 0.892548 F\n0.588994 0.857813 0.392548 F\n0.088994 0.357813 0.107452 F\n0.411006 0.142187 0.607452 F\n0.893429 0.357773 0.684116 F\n0.606571 0.142227 0.184116 F\n0.106570 0.642227 0.315884 F\n0.393429 0.857773 0.815884 F\n0.204284 0.879569 0.407143 F\n0.951260 0.154301 0.773492 F\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Fe",
"Sb",
"C",
"O",
"F"
],
"chemical_system": "C-F-Fe-O-Sb",
"density": 2.935087753523132,
"density_atomic": 0.06106285400878977,
"volume": 1277.372328335197,
"volume_molar": 9.86219995405576,
"formula_full": "Fe2 Sb8 C12 O12 F44",
"formula_reduced": "FeSb4C6(O3F11)2",
"formula_anonymous": "AB4C6D6E22",
"energy": -462.90823937,
"energy_per_atom": -5.934721017564103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.82423937,
"band_gap": 4.5119,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004765,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.374000Z",
"spacegroup": 14
},
{
"id": "mp-772274",
"created_at": "2022-09-04T14:39:14.631698Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.540914 0.000000 0.000000\n0.000000 8.535982 0.000000\n0.000000 0.722333 10.068165\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.001307 0.256806 0.878315 Na\n0.501307 0.743194 0.121685 Na\n0.255996 0.086294 0.623182 Li\n0.250168 0.092302 0.128994 Li\n0.019800 0.272447 0.375358 Li\n0.473338 0.275368 0.371700 Li\n0.480030 0.275738 0.873325 Li\n0.519800 0.727553 0.624642 Li\n0.973338 0.724632 0.628300 Li\n0.980030 0.724262 0.126675 Li\n0.755996 0.913706 0.376818 Li\n0.750168 0.907698 0.871006 Li\n0.745722 0.338168 0.640874 Fe\n0.748707 0.340216 0.146861 Fe\n0.245722 0.661832 0.359126 Fe\n0.248707 0.659784 0.853139 Fe\n0.250937 0.409469 0.603167 P\n0.248206 0.410246 0.109230 P\n0.750937 0.590531 0.396833 P\n0.748206 0.589754 0.890770 P\n0.750465 0.034577 0.606430 C\n0.756877 0.039920 0.105157 C\n0.250465 0.965423 0.393570 C\n0.256877 0.960080 0.894843 C\n0.247792 0.112204 0.419189 O\n0.280750 0.102505 0.928101 O\n0.756549 0.076990 0.727930 O\n0.752161 0.074896 0.228509 O\n0.746546 0.142742 0.507824 O\n0.736512 0.153141 0.011389 O\n0.059346 0.312312 0.648846 O\n0.432513 0.303755 0.656066 O\n0.063903 0.299879 0.149435 O\n0.435550 0.316900 0.169414 O\n0.255668 0.427684 0.447841 O\n0.757159 0.424404 0.343766 O\n0.269407 0.431041 0.955099 O\n0.724587 0.426450 0.835520 O\n0.257159 0.575596 0.656234 O\n0.755668 0.572316 0.552159 O\n0.224587 0.573550 0.164480 O\n0.769407 0.568959 0.044901 O\n0.559346 0.687688 0.351154 O\n0.932513 0.696245 0.343934 O\n0.563903 0.700121 0.850565 O\n0.935550 0.683100 0.830586 O\n0.246546 0.857258 0.492176 O\n0.236512 0.846859 0.988611 O\n0.256549 0.923010 0.272070 O\n0.252161 0.925104 0.771491 O\n0.747792 0.887796 0.580811 O\n0.780750 0.897495 0.071899 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.831948208218208,
"density_atomic": 0.09250412291044208,
"volume": 562.1371065843609,
"volume_molar": 6.510132273596432,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.60427155,
"energy_per_atom": -7.184697529807693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.34427155,
"band_gap": 4.0342,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9999707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.071000Z",
"spacegroup": 4
},
{
"id": "mp-1176646",
"created_at": "2022-09-04T14:39:14.646967Z",
"structure_string": "Li2 Mn2 Co2 O8\n1.0\n-2.903585 2.960027 4.181754\n2.903585 -2.960027 4.181754\n2.903585 2.960027 -4.181754\nLi Mn Co O\n2 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.269379 0.785373 0.015994 O\n0.288097 0.753521 0.534576 O\n0.269379 0.253385 0.484006 O\n0.718945 0.753521 0.965424 O\n0.281055 0.246479 0.034576 O\n0.730621 0.746615 0.515994 O\n0.711903 0.246479 0.465424 O\n0.730621 0.214627 0.984006 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.269288417824739,
"density_atomic": 0.09738214731555543,
"volume": 143.76351709142992,
"volume_molar": 6.184029543408978,
"formula_full": "Li2 Mn2 Co2 O8",
"formula_reduced": "LiMnCoO4",
"formula_anonymous": "ABCD4",
"energy": -99.78675358,
"energy_per_atom": -7.127625255714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.67875358,
"band_gap": 0.5624999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0023791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.834000Z",
"spacegroup": 74
},
{
"id": "mp-705356",
"created_at": "2022-09-04T14:39:14.689374Z",
"structure_string": "Li4 Fe2 P10 O30\n1.0\n13.468809 0.000000 0.000000\n0.000000 5.156850 0.000000\n0.000000 1.821922 8.668142\nLi Fe P O\n4 2 10 30\ndirect\n0.616008 0.940791 0.097007 Li\n0.383992 0.059209 0.902993 Li\n0.116008 0.059209 0.902993 Li\n0.883992 0.940791 0.097007 Li\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.858638 0.998904 0.516600 P\n0.923248 0.658675 0.815897 P\n0.358638 0.001096 0.483400 P\n0.423248 0.341325 0.184103 P\n0.576752 0.658675 0.815897 P\n0.750000 0.454917 0.013570 P\n0.076752 0.341325 0.184103 P\n0.141362 0.001096 0.483400 P\n0.250000 0.545083 0.986430 P\n0.641362 0.998904 0.516600 P\n0.426875 0.149981 0.571680 O\n0.250000 0.808549 0.877560 O\n0.372767 0.707539 0.498182 O\n0.032008 0.190241 0.074453 O\n0.145577 0.138857 0.305361 O\n0.750000 0.191451 0.122440 O\n0.127233 0.707539 0.498182 O\n0.009398 0.487374 0.275306 O\n0.854423 0.861143 0.694639 O\n0.750000 0.944960 0.458889 O\n0.490602 0.487374 0.275306 O\n0.250000 0.287319 0.933944 O\n0.467992 0.190241 0.074453 O\n0.343141 0.555554 0.103882 O\n0.926875 0.850019 0.428320 O\n0.073125 0.149981 0.571680 O\n0.532008 0.809759 0.925547 O\n0.354423 0.138857 0.305361 O\n0.509398 0.512626 0.724694 O\n0.156859 0.555554 0.103882 O\n0.656859 0.444446 0.896118 O\n0.967992 0.809759 0.925547 O\n0.645577 0.861143 0.694639 O\n0.750000 0.712681 0.066056 O\n0.990602 0.512626 0.724694 O\n0.843141 0.444446 0.896118 O\n0.250000 0.055040 0.541111 O\n0.573125 0.850019 0.428320 O\n0.627233 0.292461 0.501818 O\n0.872767 0.292461 0.501818 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.5627500947178437,
"density_atomic": 0.0764043562910954,
"volume": 602.0599116723545,
"volume_molar": 7.881933769661056,
"formula_full": "Li4 Fe2 P10 O30",
"formula_reduced": "Li2Fe(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -344.33573064,
"energy_per_atom": -7.4855593617391305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.21373064,
"band_gap": 2.137,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9982151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.527000Z",
"spacegroup": 11
},
{
"id": "mp-8014",
"created_at": "2022-09-04T14:39:14.713853Z",
"structure_string": "Rb1 Ru1 F6\n1.0\n3.465893 -3.955387 0.000000\n3.465893 3.955387 0.000000\n-1.048119 0.000000 5.153537\nRb Ru F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ru\n0.255250 0.255250 0.919103 F\n0.919103 0.255250 0.255250 F\n0.080897 0.744750 0.744750 F\n0.744750 0.744750 0.080897 F\n0.744750 0.080897 0.744750 F\n0.255250 0.919103 0.255250 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Ru",
"F"
],
"chemical_system": "F-Rb-Ru",
"density": 3.531789642161861,
"density_atomic": 0.056617470196379735,
"volume": 141.299142689557,
"volume_molar": 10.636541581797964,
"formula_full": "Rb1 Ru1 F6",
"formula_reduced": "RbRuF6",
"formula_anonymous": "ABC6",
"energy": -41.36365162,
"energy_per_atom": -5.1704564525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.59165162,
"band_gap": 1.1801,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0004119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.555000Z",
"spacegroup": 166
},
{
"id": "mp-1199614",
"created_at": "2022-09-04T14:39:07.083012Z",
"structure_string": "Cs8 P4 H16 Se12 O8\n1.0\n8.033728 0.000000 0.000000\n0.000000 10.212565 0.000000\n0.000000 0.000000 13.016513\nCs P H Se O\n8 4 16 12 8\ndirect\n0.000000 0.894755 0.340106 Cs\n0.000000 0.105245 0.659894 Cs\n0.500000 0.394755 0.159894 Cs\n0.500000 0.605245 0.840106 Cs\n0.000000 0.500000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.500000 0.886480 0.491105 P\n0.500000 0.113520 0.508895 P\n0.000000 0.386480 0.008895 P\n0.000000 0.613520 0.991105 P\n0.700294 0.658360 0.307240 H\n0.700294 0.341640 0.692760 H\n0.799706 0.158360 0.192760 H\n0.799706 0.841640 0.807240 H\n0.299706 0.341640 0.692760 H\n0.299706 0.658360 0.307240 H\n0.200294 0.841640 0.807240 H\n0.200294 0.158360 0.192760 H\n0.818955 0.551393 0.261096 H\n0.818955 0.448607 0.738904 H\n0.681045 0.051393 0.238904 H\n0.681045 0.948607 0.761096 H\n0.181045 0.448607 0.738904 H\n0.181045 0.551393 0.261096 H\n0.318955 0.948607 0.761096 H\n0.318955 0.051393 0.238904 H\n0.726241 0.812824 0.566596 Se\n0.726241 0.187176 0.433404 Se\n0.773759 0.312824 0.933404 Se\n0.773759 0.687176 0.066596 Se\n0.273759 0.187176 0.433404 Se\n0.273759 0.812824 0.566596 Se\n0.226241 0.687176 0.066596 Se\n0.226241 0.312824 0.933404 Se\n0.500000 0.850973 0.321342 Se\n0.500000 0.149027 0.678658 Se\n0.000000 0.350973 0.178658 Se\n0.000000 0.649027 0.821342 Se\n0.758123 0.575933 0.324322 O\n0.758123 0.424067 0.675678 O\n0.741877 0.075933 0.175678 O\n0.741877 0.924067 0.824322 O\n0.241877 0.424067 0.675678 O\n0.241877 0.575933 0.324322 O\n0.258123 0.924067 0.824322 O\n0.258123 0.075933 0.175678 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Cs",
"P",
"H",
"Se",
"O"
],
"chemical_system": "Cs-H-O-P-Se",
"density": 3.543276590548468,
"density_atomic": 0.04494637010300834,
"volume": 1067.9394106797354,
"volume_molar": 13.398503029718363,
"formula_full": "Cs8 P4 H16 Se12 O8",
"formula_reduced": "Cs2PH4Se3O2",
"formula_anonymous": "AB2C2D3E4",
"energy": -219.77299014,
"energy_per_atom": -4.57860396125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.61299014,
"band_gap": 1.6174000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.661000Z",
"spacegroup": 58
},
{
"id": "mp-1020612",
"created_at": "2022-09-04T14:39:14.728923Z",
"structure_string": "Sr4 Si2 S16 O56\n1.0\n13.173970 0.000000 0.000000\n0.000000 7.146587 0.000000\n0.000000 5.605814 12.411440\nSr Si S O\n4 2 16 56\ndirect\n0.635163 0.640682 0.159038 Sr\n0.864837 0.640682 0.659038 Sr\n0.364837 0.359318 0.840962 Sr\n0.135163 0.359318 0.340962 Sr\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.529227 0.181035 0.106943 S\n0.970773 0.181035 0.606943 S\n0.470773 0.818965 0.893057 S\n0.029227 0.818965 0.393057 S\n0.416649 0.258747 0.274556 S\n0.083351 0.258747 0.774556 S\n0.583351 0.741253 0.725444 S\n0.916649 0.741253 0.225444 S\n0.714986 0.123855 0.411851 S\n0.785014 0.123855 0.911851 S\n0.285014 0.876145 0.588149 S\n0.214986 0.876145 0.088149 S\n0.644785 0.724247 0.441800 S\n0.855215 0.724247 0.941800 S\n0.355215 0.275753 0.558200 S\n0.144785 0.275753 0.058200 S\n0.474599 0.078801 0.359563 O\n0.025401 0.078801 0.859563 O\n0.525401 0.921199 0.640437 O\n0.974599 0.921199 0.140437 O\n0.603772 0.307384 0.128880 O\n0.896228 0.307384 0.628880 O\n0.396228 0.692616 0.871120 O\n0.103772 0.692616 0.371120 O\n0.618400 0.135189 0.470300 O\n0.881600 0.135189 0.970300 O\n0.381600 0.864811 0.529700 O\n0.118400 0.864811 0.029700 O\n0.418600 0.201371 0.174649 O\n0.081400 0.201371 0.674649 O\n0.581400 0.798629 0.825351 O\n0.918600 0.798629 0.325351 O\n0.548500 0.962818 0.157167 O\n0.951500 0.962818 0.657167 O\n0.451500 0.037182 0.842833 O\n0.048500 0.037182 0.342833 O\n0.310488 0.250767 0.301108 O\n0.189512 0.250767 0.801108 O\n0.689512 0.749233 0.698892 O\n0.810488 0.749233 0.198892 O\n0.469080 0.449736 0.250793 O\n0.030920 0.449736 0.750793 O\n0.530920 0.550264 0.749207 O\n0.969080 0.550264 0.249207 O\n0.797149 0.041287 0.486092 O\n0.702851 0.041287 0.986092 O\n0.202851 0.958713 0.513908 O\n0.297149 0.958713 0.013908 O\n0.730245 0.309081 0.317239 O\n0.769755 0.309081 0.817239 O\n0.269755 0.690919 0.682761 O\n0.230245 0.690919 0.182761 O\n0.488875 0.260197 0.998919 O\n0.011125 0.260197 0.498919 O\n0.511125 0.739803 0.001081 O\n0.988875 0.739803 0.501081 O\n0.685843 0.954732 0.361828 O\n0.814157 0.954732 0.861828 O\n0.314157 0.045268 0.638172 O\n0.185843 0.045268 0.138172 O\n0.555796 0.770688 0.499993 O\n0.944204 0.770688 0.999993 O\n0.444204 0.229312 0.500007 O\n0.055796 0.229312 0.000007 O\n0.611714 0.640734 0.368316 O\n0.888286 0.640734 0.868316 O\n0.388286 0.359266 0.631684 O\n0.111714 0.359266 0.131684 O\n0.723422 0.619031 0.517579 O\n0.776578 0.619031 0.017579 O\n0.276578 0.380969 0.482421 O\n0.223422 0.380969 0.982421 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Sr",
"Si",
"S",
"O"
],
"chemical_system": "O-S-Si-Sr",
"density": 2.580153085183888,
"density_atomic": 0.0667508922774875,
"volume": 1168.5237056569863,
"volume_molar": 9.021813124183565,
"formula_full": "Sr4 Si2 S16 O56",
"formula_reduced": "Sr2Si(S2O7)4",
"formula_anonymous": "AB2C8D28",
"energy": -524.78813362,
"energy_per_atom": -6.7280529951282055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -486.31613362,
"band_gap": 4.9136,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.019000Z",
"spacegroup": 14
},
{
"id": "mp-1033361",
"created_at": "2022-09-04T14:39:06.775691Z",
"structure_string": "Mg6 Cr1 Bi1 O8\n1.0\n8.918617 0.000000 0.000000\n0.000000 4.550666 0.000000\n0.000000 0.000000 4.550666\nMg Cr Bi O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.232733 -0.000000 0.500000 Mg\n0.767267 0.000000 0.500000 Mg\n0.232733 0.500000 0.000000 Mg\n0.767267 0.500000 -0.000000 Mg\n0.000000 -0.000000 0.000000 Cr\n0.500000 -0.000000 0.000000 Bi\n0.228496 0.000000 -0.000000 O\n0.771504 -0.000000 0.000000 O\n0.248152 0.500000 0.500000 O\n0.751848 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-Mg-O",
"density": 4.808331926124062,
"density_atomic": 0.08663084411265784,
"volume": 184.69172456859624,
"volume_molar": 6.951497265995231,
"formula_full": "Mg6 Cr1 Bi1 O8",
"formula_reduced": "Mg6CrBiO8",
"formula_anonymous": "ABC6D8",
"energy": -100.64881762,
"energy_per_atom": -6.29055110125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.15381762,
"band_gap": 1.7195999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.4376266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.198000Z",
"spacegroup": 123
},
{
"id": "mp-1239205",
"created_at": "2022-09-04T14:39:18.846450Z",
"structure_string": "Ta2 Cr6 Ag4 S16\n1.0\n6.023637 0.000000 0.000000\n0.000000 6.927959 0.000000\n0.000000 6.937173 13.252026\nTa Cr Ag S\n2 6 4 16\ndirect\n0.500000 0.000000 0.500000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000744 0.248942 0.502336 Cr\n0.000744 0.751058 0.997664 Cr\n0.999256 0.751058 0.497664 Cr\n0.999256 0.248942 0.002336 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.659463 0.000000 0.750000 Ag\n0.340537 0.000000 0.250000 Ag\n0.978915 0.500000 0.250000 Ag\n0.021085 0.500000 0.750000 Ag\n0.161219 0.104714 0.394447 S\n0.161219 0.895286 0.105553 S\n0.831587 0.396836 0.600884 S\n0.831587 0.603164 0.899116 S\n0.838781 0.895286 0.605553 S\n0.838781 0.104714 0.894447 S\n0.168413 0.603164 0.399116 S\n0.168413 0.396836 0.100884 S\n0.333640 0.151060 0.604431 S\n0.333640 0.848940 0.895569 S\n0.666360 0.848940 0.395569 S\n0.666360 0.151060 0.104431 S\n0.670287 0.357702 0.396915 S\n0.670287 0.642298 0.103085 S\n0.329713 0.642298 0.603085 S\n0.329713 0.357702 0.896915 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ta",
"density": 4.859421876961161,
"density_atomic": 0.05063043409463196,
"volume": 553.027057750798,
"volume_molar": 11.894309949514124,
"formula_full": "Ta2 Cr6 Ag4 S16",
"formula_reduced": "TaCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -183.92170521,
"energy_per_atom": -6.5686323289285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.87370521,
"band_gap": 0.2746999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0001097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.187000Z",
"spacegroup": 13
}
]
}