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=formation_energy&page=12173",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12171",
"results": [
{
"id": "mp-1234103",
"created_at": "2022-09-04T14:48:14.869945Z",
"structure_string": "Sr8 Mg1 P4 I4 O16\n1.0\n0.291405 0.095298 -9.187185\n-0.036613 -8.903601 0.107091\n-8.920355 -0.071779 4.044773\nSr Mg P I O\n8 1 4 4 16\ndirect\n0.963122 0.803348 0.844084 Sr\n0.473231 0.345860 0.294271 Sr\n0.039814 0.179488 0.114547 Sr\n0.461131 0.680662 0.877852 Sr\n0.483897 0.849614 0.241410 Sr\n0.042370 0.326361 0.746354 Sr\n0.513354 0.159888 0.759094 Sr\n0.963982 0.666488 0.224924 Sr\n0.701231 0.302004 0.142784 Mg\n0.231261 0.560587 0.040312 P\n0.267340 0.062509 0.962420 P\n0.770644 0.449399 0.921022 P\n0.738511 0.938227 0.027124 P\n0.220092 0.365109 0.480773 I\n0.274143 0.866341 0.489422 I\n0.793175 0.616880 0.499942 I\n0.713526 0.078630 0.539547 I\n0.171167 0.580310 0.864398 O\n0.337178 0.097705 0.137739 O\n0.876715 0.414711 0.096933 O\n0.622883 0.906219 0.858264 O\n0.783859 0.618677 0.895404 O\n0.732304 0.110645 0.049467 O\n0.198323 0.395675 0.073185 O\n0.312749 0.898493 0.948877 O\n0.318786 0.176245 0.870317 O\n0.147425 0.675388 0.097948 O\n0.688281 0.833883 0.128878 O\n0.825102 0.341544 0.831468 O\n0.919185 0.906427 0.067552 O\n0.591156 0.411464 0.890172 O\n0.077358 0.075247 0.895438 O\n0.418581 0.591686 0.123793 O\n",
"nsites": 33,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"P",
"I",
"O"
],
"chemical_system": "I-Mg-O-P-Sr",
"density": 3.7242768536827184,
"density_atomic": 0.045891770627867375,
"volume": 719.083172179045,
"volume_molar": 13.122485093968256,
"formula_full": "Sr8 Mg1 P4 I4 O16",
"formula_reduced": "Sr8MgP4(IO4)4",
"formula_anonymous": "AB4C4D8E16",
"energy": -218.34085626,
"energy_per_atom": -6.616389583636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.83285626,
"band_gap": 1.1216999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.774000Z",
"spacegroup": 1
},
{
"id": "mp-1245071",
"created_at": "2022-09-04T14:48:14.872304Z",
"structure_string": "Cr28 Fe4 O48\n1.0\n10.051434 -0.110247 0.143606\n-0.093020 10.171770 0.125385\n0.129599 0.141220 9.296894\nCr Fe O\n28 4 48\ndirect\n0.279458 0.178405 0.459977 Cr\n0.077477 0.369518 0.028567 Cr\n0.306363 0.856159 0.252458 Cr\n0.605219 0.960550 0.070690 Cr\n0.607890 0.320386 0.060296 Cr\n0.635282 0.362055 0.445454 Cr\n0.053555 0.687662 0.302069 Cr\n0.409145 0.741907 0.821014 Cr\n0.464131 0.289375 0.707277 Cr\n0.701704 0.011205 0.680510 Cr\n0.880430 0.144718 0.896729 Cr\n0.294700 0.539865 0.270625 Cr\n0.206354 0.582639 0.675118 Cr\n0.481549 0.630264 0.477021 Cr\n0.750863 0.860468 0.401613 Cr\n0.971437 0.133494 0.515612 Cr\n0.717640 0.650430 0.935634 Cr\n0.980073 0.419563 0.422010 Cr\n0.834236 0.468903 0.145857 Cr\n0.961223 0.859391 0.727205 Cr\n0.808931 0.371956 0.740832 Cr\n0.159536 0.283848 0.741133 Cr\n0.507945 0.072599 0.353449 Cr\n0.192978 0.023911 0.917860 Cr\n0.877460 0.905363 0.031477 Cr\n0.732473 0.621607 0.635978 Cr\n0.324661 0.241984 0.088046 Cr\n0.212724 0.870466 0.573294 Cr\n0.085592 0.696295 0.988065 Fe\n0.054996 0.993774 0.248835 Fe\n0.425496 0.016179 0.773238 Fe\n0.822618 0.185197 0.250944 Fe\n0.632210 0.981852 0.487633 O\n0.497995 0.232101 0.498342 O\n0.879245 0.011678 0.371980 O\n0.838050 0.267895 0.439667 O\n0.114161 0.133323 0.361402 O\n0.224184 0.994521 0.118078 O\n0.653284 0.515407 0.059954 O\n0.758736 0.290558 0.936845 O\n0.841688 0.147265 0.688054 O\n0.988095 0.320492 0.836156 O\n0.455881 0.285262 0.939920 O\n0.808589 0.548975 0.805898 O\n0.805542 0.823807 0.609735 O\n0.211800 0.689276 0.168143 O\n0.184411 0.216352 0.949747 O\n0.250956 0.632706 0.867728 O\n0.998022 0.823455 0.160057 O\n0.484660 0.925637 0.224776 O\n0.632653 0.122709 0.167708 O\n0.086633 0.734626 0.652660 O\n0.146900 0.546193 0.417762 O\n0.276149 0.890864 0.784932 O\n0.067923 0.989827 0.611381 O\n0.921293 0.089375 0.104884 O\n0.301316 0.161204 0.689048 O\n0.747163 0.995693 0.904863 O\n0.572594 0.131703 0.747867 O\n0.725594 0.855781 0.161409 O\n0.012273 0.982537 0.883900 O\n0.298215 0.413732 0.691677 O\n0.647918 0.690796 0.457226 O\n0.343918 0.996638 0.457962 O\n0.984807 0.530186 0.025322 O\n0.358677 0.698013 0.614973 O\n0.902686 0.567372 0.302424 O\n0.491234 0.891908 0.932330 O\n0.965376 0.334884 0.201266 O\n0.626611 0.415113 0.650587 O\n0.143917 0.846019 0.375837 O\n0.377910 0.196275 0.271568 O\n0.591917 0.686274 0.785296 O\n0.475229 0.474015 0.392652 O\n0.699207 0.344331 0.242413 O\n0.391472 0.698356 0.330816 O\n0.867701 0.489032 0.571081 O\n0.238910 0.402326 0.141650 O\n0.088669 0.292618 0.550697 O\n0.885462 0.760971 0.903173 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.277368701608856,
"density_atomic": 0.0842055388471061,
"volume": 950.0562682136363,
"volume_molar": 7.1517157213785385,
"formula_full": "Cr28 Fe4 O48",
"formula_reduced": "Cr7FeO12",
"formula_anonymous": "AB7C12",
"energy": -693.9365608599999,
"energy_per_atom": -8.67420701075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.96456086,
"band_gap": 0.2868999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9998924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.263000Z",
"spacegroup": 1
},
{
"id": "mp-1173619",
"created_at": "2022-09-04T14:48:14.873760Z",
"structure_string": "Nb12 Al12 O48\n1.0\n3.808214 -0.321569 0.021724\n-1.387236 5.974566 -1.861657\n0.017219 0.309766 39.294825\nNb Al O\n12 12 48\ndirect\n0.103042 0.209857 0.289059 Nb\n0.099316 0.208314 0.456307 Nb\n0.099279 0.208162 0.622923 Nb\n0.099196 0.208271 0.789602 Nb\n0.098573 0.208233 0.955730 Nb\n0.194744 0.392412 0.211871 Nb\n0.805256 0.607588 0.121463 Nb\n0.901427 0.791767 0.377604 Nb\n0.900721 0.791838 0.710410 Nb\n0.896958 0.790143 0.044274 Nb\n0.900804 0.791729 0.543731 Nb\n0.900684 0.791686 0.877027 Nb\n0.096929 0.191920 0.114338 Al\n0.205803 0.402841 0.052399 Al\n0.206621 0.404360 0.386917 Al\n0.207361 0.406948 0.554037 Al\n0.207549 0.407684 0.887386 Al\n0.207210 0.406887 0.720673 Al\n0.792639 0.593052 0.779296 Al\n0.792790 0.593113 0.612661 Al\n0.792451 0.592316 0.445947 Al\n0.794197 0.597159 0.280934 Al\n0.793379 0.595640 0.946416 Al\n0.903071 0.808080 0.218995 Al\n0.064862 0.120663 0.062304 O\n0.059883 0.117946 0.227147 O\n0.065091 0.115577 0.560008 O\n0.065142 0.115220 0.393571 O\n0.064983 0.115631 0.726683 O\n0.065143 0.116270 0.893340 O\n0.137998 0.279330 0.003965 O\n0.138388 0.278087 0.163749 O\n0.141634 0.284866 0.504717 O\n0.141035 0.278631 0.337602 O\n0.141530 0.284718 0.671342 O\n0.141652 0.285172 0.838021 O\n0.261671 0.519939 0.107021 O\n0.261932 0.529045 0.276067 O\n0.260124 0.523844 0.440054 O\n0.260337 0.524666 0.606726 O\n0.260214 0.524702 0.773388 O\n0.260501 0.526370 0.940157 O\n0.359735 0.715839 0.049605 O\n0.360978 0.714128 0.382661 O\n0.366332 0.735275 0.217847 O\n0.361596 0.716551 0.549362 O\n0.361674 0.717092 0.882642 O\n0.361463 0.716567 0.716027 O\n0.638326 0.282908 0.450691 O\n0.633668 0.264725 0.115487 O\n0.638404 0.283449 0.783971 O\n0.640265 0.284160 0.283728 O\n0.638537 0.283433 0.617307 O\n0.639022 0.285872 0.950672 O\n0.738068 0.470954 0.057267 O\n0.739499 0.473630 0.393176 O\n0.738329 0.480061 0.226312 O\n0.739663 0.475334 0.726607 O\n0.739786 0.475298 0.559946 O\n0.739876 0.476156 0.893279 O\n0.862002 0.720670 0.329369 O\n0.861612 0.721913 0.169584 O\n0.858366 0.715134 0.828617 O\n0.858470 0.715282 0.661991 O\n0.858348 0.714828 0.495312 O\n0.858965 0.721369 0.995731 O\n0.934857 0.883730 0.439993 O\n0.940117 0.882054 0.106186 O\n0.934909 0.884423 0.773326 O\n0.935138 0.879337 0.271030 O\n0.935017 0.884369 0.606650 O\n0.934858 0.884780 0.939762 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Nb",
"Al",
"O"
],
"chemical_system": "Al-Nb-O",
"density": 4.169924430035817,
"density_atomic": 0.0819375187652757,
"volume": 878.7183342255768,
"volume_molar": 7.349674301526596,
"formula_full": "Nb12 Al12 O48",
"formula_reduced": "NbAlO4",
"formula_anonymous": "ABC4",
"energy": -634.90699859,
"energy_per_atom": -8.818152758194444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.93099859,
"band_gap": 2.7643,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.89e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:03.022000Z",
"spacegroup": 12
},
{
"id": "mp-12334",
"created_at": "2022-09-04T14:48:14.881498Z",
"structure_string": "K2 Tl2 C8 N8\n1.0\n-3.895930 3.895930 7.718885\n3.895930 -3.895930 7.718885\n3.895930 3.895930 -7.718885\nK Tl C N\n2 2 8 8\ndirect\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.099980 0.045420 0.316261 C\n0.533720 0.349980 0.554560 C\n0.795420 0.979159 0.445440 C\n0.729159 0.783720 0.683739 C\n0.954580 0.270841 0.054560 C\n0.020841 0.466280 0.816261 C\n0.650020 0.204580 0.183739 C\n0.216280 0.900020 0.945440 C\n0.584210 0.672034 0.523687 N\n0.810522 0.834210 0.412176 N\n0.422034 0.398347 0.587824 N\n0.148347 0.060522 0.476313 N\n0.939478 0.415790 0.087824 N\n0.165790 0.577966 0.976313 N\n0.601653 0.189478 0.023687 N\n0.327966 0.851653 0.912176 N\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Tl",
"C",
"N"
],
"chemical_system": "C-K-N-Tl",
"density": 2.462980839537017,
"density_atomic": 0.042676927341930224,
"volume": 468.63729995739254,
"volume_molar": 14.110998928648801,
"formula_full": "K2 Tl2 C8 N8",
"formula_reduced": "KTl(CN)4",
"formula_anonymous": "ABC4D4",
"energy": -142.89746224,
"energy_per_atom": -7.144873112000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.00946224,
"band_gap": 5.5212,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010428,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:01.244000Z",
"spacegroup": 88
},
{
"id": "mp-1303469",
"created_at": "2022-09-04T14:48:14.883909Z",
"structure_string": "Li8 Fe4 Si4 O20\n1.0\n6.440140 -0.001695 4.533219\n-0.001559 6.439332 4.533033\n-6.440043 0.001524 4.533087\nLi Fe Si O\n8 4 4 20\ndirect\n0.999648 0.002082 0.999964 Li\n0.502167 0.999778 0.499919 Li\n0.751667 0.492534 0.757811 Li\n0.251890 0.505885 0.244101 Li\n0.002080 0.497894 0.501743 Li\n0.499707 0.500195 0.001961 Li\n0.250327 0.007465 0.744186 Li\n0.750005 0.994105 0.257782 Li\n0.799050 0.250044 0.549066 Fe\n0.700046 0.749977 0.950040 Fe\n0.299883 0.250010 0.049879 Fe\n0.200157 0.749982 0.450165 Fe\n0.001698 0.747332 0.749881 Si\n0.497201 0.752693 0.249022 Si\n0.502356 0.248296 0.749547 Si\n0.997855 0.251687 0.250672 Si\n0.108062 0.249992 0.858071 O\n0.606837 0.250054 0.356839 O\n0.391611 0.749982 0.641603 O\n0.891466 0.749984 0.141454 O\n0.792894 0.745106 0.753239 O\n0.283991 0.755118 0.232085 O\n0.214697 0.552460 0.962059 O\n0.706482 0.539122 0.459033 O\n0.998087 0.960922 0.745555 O\n0.514505 0.947571 0.267140 O\n0.987207 0.744879 0.539114 O\n0.498357 0.754876 0.038011 O\n0.498921 0.247510 0.959364 O\n0.014655 0.252600 0.462656 O\n0.487686 0.052011 0.732482 O\n0.998851 0.039512 0.253812 O\n0.293312 0.460470 0.538351 O\n0.784513 0.447957 0.039703 O\n0.715233 0.247430 0.767246 O\n0.206895 0.252485 0.246445 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.141196338168781,
"density_atomic": 0.09574884277166043,
"volume": 375.98365638582123,
"volume_molar": 6.289518061708023,
"formula_full": "Li8 Fe4 Si4 O20",
"formula_reduced": "Li2FeSiO5",
"formula_anonymous": "ABC2D5",
"energy": -252.6576642,
"energy_per_atom": -7.01826845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.8936642,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9985337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.787000Z",
"spacegroup": 73
},
{
"id": "mp-1184402",
"created_at": "2022-09-04T14:48:14.894492Z",
"structure_string": "Eu6 Dy2\n1.0\n3.821646 -6.619285 0.000000\n3.821646 6.619285 0.000000\n0.000000 0.000000 6.200185\nEu Dy\n6 2\ndirect\n0.169586 0.339172 0.250000 Eu\n0.660828 0.830414 0.250000 Eu\n0.169586 0.830414 0.250000 Eu\n0.830414 0.660828 0.750000 Eu\n0.339172 0.169586 0.750000 Eu\n0.830414 0.169586 0.750000 Eu\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Eu",
"Dy"
],
"chemical_system": "Dy-Eu",
"density": 6.547066854601902,
"density_atomic": 0.025503148926356325,
"volume": 313.68675386326,
"volume_molar": 23.61332232890032,
"formula_full": "Eu6 Dy2",
"formula_reduced": "Eu3Dy",
"formula_anonymous": "AB3",
"energy": -70.10450181,
"energy_per_atom": -8.76306272625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.10450181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.7233153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:02.502000Z",
"spacegroup": 194
},
{
"id": "mp-1247815",
"created_at": "2022-09-04T14:48:14.900223Z",
"structure_string": "Al4 P8 H16 O32 F4\n1.0\n4.706228 0.000000 0.000000\n0.000000 8.796543 -1.440183\n0.000000 1.081014 15.549801\nAl P H O F\n4 8 16 32 4\ndirect\n0.221337 0.130750 0.797703 Al\n0.278663 0.130750 0.297703 Al\n0.721337 0.869250 0.702297 Al\n0.778663 0.869250 0.202297 Al\n0.045279 0.134524 0.109270 P\n0.211416 0.650673 0.641405 P\n0.288584 0.650673 0.141405 P\n0.454721 0.134524 0.609270 P\n0.545279 0.865476 0.390730 P\n0.711416 0.349327 0.858595 P\n0.788584 0.349327 0.358595 P\n0.954721 0.865476 0.890730 P\n0.168433 0.602237 0.004767 H\n0.133465 0.790932 0.438811 H\n0.214876 0.482344 0.733343 H\n0.243220 0.090670 0.982305 H\n0.256780 0.090670 0.482305 H\n0.285124 0.482344 0.233343 H\n0.366536 0.790932 0.938811 H\n0.331567 0.602237 0.504767 H\n0.668433 0.397763 0.495233 H\n0.633464 0.209068 0.061189 H\n0.714876 0.517656 0.766657 H\n0.743220 0.909330 0.517695 H\n0.756780 0.909330 0.017695 H\n0.785124 0.517656 0.266657 H\n0.866536 0.209068 0.561189 H\n0.831567 0.397763 0.995233 H\n0.007987 0.699714 0.183169 O\n0.004729 0.778981 0.628067 O\n0.088254 0.023844 0.892940 O\n0.071597 0.533052 0.699336 O\n0.144646 0.203302 0.195469 O\n0.170736 0.749966 0.928341 O\n0.194996 0.121007 0.543793 O\n0.260896 0.549916 0.553685 O\n0.239104 0.549916 0.053685 O\n0.305004 0.121007 0.043793 O\n0.329264 0.749966 0.428341 O\n0.355354 0.203302 0.695469 O\n0.428403 0.533052 0.199336 O\n0.411746 0.023844 0.392940 O\n0.495271 0.778981 0.128067 O\n0.492013 0.699714 0.683169 O\n0.507987 0.300286 0.316831 O\n0.504729 0.221019 0.871933 O\n0.588254 0.976156 0.607060 O\n0.571597 0.466948 0.800664 O\n0.644646 0.796698 0.304531 O\n0.670736 0.250034 0.571659 O\n0.694996 0.878993 0.956207 O\n0.760896 0.450084 0.946315 O\n0.739104 0.450084 0.446315 O\n0.805004 0.878993 0.456207 O\n0.829264 0.250034 0.071659 O\n0.855354 0.796698 0.804531 O\n0.928403 0.466948 0.300664 O\n0.911746 0.976156 0.107060 O\n0.995271 0.221019 0.371933 O\n0.992013 0.300286 0.816831 O\n0.062160 0.959141 0.272733 F\n0.437840 0.959141 0.772733 F\n0.562160 0.040859 0.227267 F\n0.937840 0.040859 0.727267 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Al",
"P",
"H",
"O",
"F"
],
"chemical_system": "Al-F-H-O-P",
"density": 2.4480082500566676,
"density_atomic": 0.09830033495353606,
"volume": 651.0659402152708,
"volume_molar": 6.12626677502829,
"formula_full": "Al4 P8 H16 O32 F4",
"formula_reduced": "AlP2H4O8F",
"formula_anonymous": "ABC2D4E8",
"energy": -428.36083853,
"energy_per_atom": -6.69313810203125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.52883853,
"band_gap": 5.4863,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.969000Z",
"spacegroup": 14
},
{
"id": "mp-557690",
"created_at": "2022-09-04T14:48:14.903257Z",
"structure_string": "Si6 Mo12 P18 O75\n1.0\n7.436057 -12.879629 0.000000\n7.436057 12.879629 0.000000\n0.000000 0.000000 8.005320\nSi Mo P O\n6 12 18 75\ndirect\n0.000000 0.000000 0.300337 Si\n0.333333 0.666667 0.197689 Si\n0.333333 0.666667 0.798618 Si\n0.666667 0.333333 0.201382 Si\n0.666667 0.333333 0.802311 Si\n0.000000 0.000000 0.699663 Si\n0.000563 0.661856 0.050457 Mo\n0.672517 0.002492 0.444489 Mo\n0.661856 0.661293 0.949543 Mo\n0.002492 0.329975 0.555511 Mo\n0.661293 0.999437 0.050457 Mo\n0.670025 0.672517 0.555511 Mo\n0.999437 0.338144 0.949543 Mo\n0.329975 0.327483 0.444489 Mo\n0.327483 0.997508 0.555511 Mo\n0.338707 0.000563 0.949543 Mo\n0.338144 0.338707 0.050457 Mo\n0.997508 0.670025 0.444489 Mo\n0.427349 0.897955 0.253688 P\n0.102045 0.529394 0.253688 P\n0.767890 0.862109 0.250066 P\n0.470606 0.572651 0.253688 P\n0.862109 0.094219 0.749934 P\n0.232110 0.137891 0.749934 P\n0.759684 0.565155 0.251663 P\n0.905781 0.767890 0.749934 P\n0.240316 0.434845 0.748337 P\n0.572651 0.102045 0.746312 P\n0.137891 0.905781 0.250066 P\n0.805471 0.240316 0.251663 P\n0.565155 0.805471 0.748337 P\n0.094219 0.232110 0.250066 P\n0.897955 0.470606 0.746312 P\n0.529394 0.427349 0.746312 P\n0.434845 0.194529 0.251663 P\n0.194529 0.759684 0.748337 P\n0.477263 0.385829 0.914473 O\n0.278696 0.409740 0.590348 O\n0.407939 0.783091 0.269893 O\n0.915524 0.537148 0.593826 O\n0.783091 0.375152 0.730107 O\n0.084476 0.462852 0.406174 O\n0.624848 0.407939 0.730107 O\n0.614171 0.091434 0.914473 O\n0.917348 0.215808 0.755909 O\n0.955324 0.071971 0.773069 O\n0.721304 0.590260 0.409652 O\n0.240715 0.186629 0.579296 O\n0.750238 0.118793 0.242472 O\n0.290505 0.429427 0.910648 O\n0.450026 0.711661 0.725628 O\n0.883353 0.955324 0.226931 O\n0.368555 0.249762 0.242472 O\n0.738365 0.450026 0.274372 O\n0.082652 0.784192 0.244091 O\n0.928029 0.883353 0.773069 O\n0.666667 0.333333 0.001860 O\n0.138922 0.709495 0.910648 O\n0.333333 0.666667 0.998140 O\n0.570573 0.861078 0.910648 O\n0.249762 0.881207 0.757528 O\n0.186629 0.945914 0.420704 O\n0.945914 0.759285 0.579296 O\n0.908566 0.522737 0.914473 O\n0.621624 0.084476 0.593826 O\n0.791553 0.045638 0.898416 O\n0.582530 0.548835 0.743818 O\n0.429427 0.138922 0.089352 O\n0.000000 0.000000 0.500000 O\n0.118793 0.368555 0.757528 O\n0.215808 0.298460 0.244091 O\n0.116647 0.044676 0.773069 O\n0.590260 0.868956 0.590348 O\n0.254085 0.208447 0.898416 O\n0.385829 0.908566 0.085527 O\n0.044676 0.928029 0.226931 O\n0.131044 0.721304 0.590348 O\n0.701540 0.917348 0.244091 O\n0.881207 0.631445 0.242472 O\n0.216909 0.624848 0.269893 O\n0.417470 0.451165 0.256182 O\n0.045638 0.254085 0.101584 O\n0.631445 0.750238 0.757528 O\n0.868956 0.278696 0.409652 O\n0.378376 0.915524 0.406174 O\n0.208447 0.954362 0.101584 O\n0.592061 0.216909 0.730107 O\n0.033695 0.582530 0.256182 O\n0.298460 0.082652 0.755909 O\n0.549974 0.288339 0.274372 O\n0.813371 0.054086 0.579296 O\n0.054086 0.240715 0.420704 O\n0.409740 0.131044 0.409652 O\n0.375152 0.592061 0.269893 O\n0.288339 0.738365 0.725628 O\n0.462852 0.378376 0.593826 O\n0.261635 0.549974 0.725628 O\n0.091434 0.477263 0.085527 O\n0.522737 0.614171 0.085527 O\n0.954362 0.745915 0.898416 O\n0.711661 0.261635 0.274372 O\n0.548835 0.966305 0.256182 O\n0.537148 0.621624 0.406174 O\n0.451165 0.033695 0.743818 O\n0.784192 0.701540 0.755909 O\n0.966305 0.417470 0.743818 O\n0.709495 0.570573 0.089352 O\n0.071971 0.116647 0.226931 O\n0.745915 0.791553 0.101584 O\n0.861078 0.290505 0.089352 O\n0.759285 0.813371 0.420704 O\n",
"nsites": 111,
"nelements": 4,
"elements": [
"Si",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Si",
"density": 3.3324278184470866,
"density_atomic": 0.0723882742146893,
"volume": 1533.3975178189214,
"volume_molar": 8.319221345351488,
"formula_full": "Si6 Mo12 P18 O75",
"formula_reduced": "Si2Mo4P6O25",
"formula_anonymous": "A2B4C6D25",
"energy": -921.94576143,
"energy_per_atom": -8.30581767054054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -831.99676143,
"band_gap": 0.0612999999999992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.4130904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.530000Z",
"spacegroup": 147
},
{
"id": "mp-30830",
"created_at": "2022-09-04T14:48:14.906300Z",
"structure_string": "V6 Pb2\n1.0\n5.027517 0.000000 0.000000\n0.000000 5.027517 0.000000\n0.000000 0.000000 5.027517\nV Pb\n6 2\ndirect\n0.500000 0.250000 0.000000 V\n0.500000 0.750000 0.000000 V\n0.250000 0.000000 0.500000 V\n0.750000 0.000000 0.500000 V\n0.000000 0.500000 0.250000 V\n0.000000 0.500000 0.750000 V\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"V",
"Pb"
],
"chemical_system": "Pb-V",
"density": 9.409152460996777,
"density_atomic": 0.06295487176234353,
"volume": 127.07515361480256,
"volume_molar": 9.565805777087048,
"formula_full": "V6 Pb2",
"formula_reduced": "V3Pb",
"formula_anonymous": "AB3",
"energy": -59.94622158,
"energy_per_atom": -7.4932776975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.94622158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0083244,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:48.443000Z",
"spacegroup": 223
},
{
"id": "mp-568363",
"created_at": "2022-09-04T14:48:14.909600Z",
"structure_string": "C4\n1.0\n1.233371 -2.138533 0.000000\n1.233371 2.138533 0.000000\n0.000000 0.000000 8.149903\nC\n4\ndirect\n0.583259 0.416741 0.234124 C\n0.416741 0.583259 0.765876 C\n0.916741 0.083259 0.234124 C\n0.083259 0.916741 0.765876 C\n",
"nsites": 4,
"nelements": 1,
"elements": [
"C"
],
"chemical_system": "C",
"density": 1.8556039302537173,
"density_atomic": 0.09303960690599922,
"volume": 42.992443036021456,
"volume_molar": 6.472663589480074,
"formula_full": "C4",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -36.88164632,
"energy_per_atom": -9.22041158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.88164632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.324000Z",
"spacegroup": 67
},
{
"id": "mp-1228436",
"created_at": "2022-09-04T14:48:14.910805Z",
"structure_string": "Al3 Ga1 N4\n1.0\n3.148585 0.000000 0.000000\n0.000000 5.077681 0.000000\n0.000000 0.003230 5.451585\nAl Ga N\n3 1 4\ndirect\n0.500000 0.499789 0.832708 Al\n0.500000 0.000857 0.164936 Al\n0.000000 0.000727 0.668559 Al\n0.000000 0.499937 0.333683 Ga\n0.000000 0.110525 0.333781 N\n0.500000 0.122601 0.832849 N\n0.500000 0.625858 0.158923 N\n0.000000 0.623307 0.674560 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Al",
"Ga",
"N"
],
"chemical_system": "Al-Ga-N",
"density": 3.937986452360575,
"density_atomic": 0.09178809652305604,
"volume": 87.157270964765,
"volume_molar": 6.5609169250909485,
"formula_full": "Al3 Ga1 N4",
"formula_reduced": "Al3GaN4",
"formula_anonymous": "AB3C4",
"energy": -58.38974528,
"energy_per_atom": -7.29871816,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.94574528,
"band_gap": 3.4096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:02.241000Z",
"spacegroup": 6
},
{
"id": "mp-1407843",
"created_at": "2022-09-04T14:48:14.917830Z",
"structure_string": "Ca2 Bi2 F10\n1.0\n3.579719 4.925393 0.000000\n-3.579719 4.925393 0.000000\n0.000000 3.635655 7.639568\nCa Bi F\n2 2 10\ndirect\n0.528333 0.471667 0.750000 Ca\n0.471667 0.528333 0.250000 Ca\n0.000000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.133715 0.866285 0.250000 F\n0.866285 0.133715 0.750000 F\n0.728179 0.772010 0.134609 F\n0.227990 0.271821 0.365391 F\n0.676649 0.304723 0.455512 F\n0.695277 0.323351 0.044488 F\n0.323351 0.695277 0.544488 F\n0.304723 0.676649 0.955512 F\n0.772010 0.728179 0.634609 F\n0.271821 0.227990 0.865391 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"F"
],
"chemical_system": "Bi-Ca-F",
"density": 4.241432483885643,
"density_atomic": 0.05196840807068202,
"volume": 269.3944363459942,
"volume_molar": 11.588080111688837,
"formula_full": "Ca2 Bi2 F10",
"formula_reduced": "CaBiF5",
"formula_anonymous": "ABC5",
"energy": -77.54661985,
"energy_per_atom": -5.539044275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.92661985,
"band_gap": 3.951400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.977000Z",
"spacegroup": 15
}
]
}