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{
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"results": [
{
"id": "mp-1227570",
"created_at": "2022-09-04T14:39:23.802708Z",
"structure_string": "Ca4 La4 Mn8 O24\n1.0\n7.673181 0.000000 0.000000\n0.000000 5.526958 0.000000\n0.000000 0.071513 11.057778\nCa La Mn O\n4 4 8 24\ndirect\n0.000000 0.012573 0.982696 Ca\n0.500000 0.991013 0.518507 Ca\n0.000000 0.481731 0.736617 Ca\n0.500000 0.521247 0.268691 Ca\n0.500000 0.994650 0.011336 La\n0.500000 0.493763 0.757916 La\n0.000000 0.503143 0.235285 La\n0.000000 0.002522 0.489811 La\n0.755071 0.992015 0.749754 Mn\n0.255577 0.008309 0.251321 Mn\n0.744423 0.008309 0.251321 Mn\n0.244929 0.992015 0.749754 Mn\n0.746499 0.500399 0.499471 Mn\n0.253501 0.500399 0.499471 Mn\n0.753290 0.499204 0.999415 Mn\n0.246710 0.499204 0.999415 Mn\n0.000000 0.909087 0.755981 O\n0.500000 0.095820 0.235983 O\n0.213245 0.214588 0.615253 O\n0.710280 0.792317 0.388843 O\n0.289720 0.792317 0.388843 O\n0.786755 0.214588 0.615253 O\n0.784638 0.263184 0.860392 O\n0.289495 0.734810 0.142321 O\n0.710505 0.734810 0.142321 O\n0.215362 0.263184 0.860392 O\n0.500000 0.056860 0.744316 O\n0.000000 0.938830 0.262382 O\n0.705725 0.765013 0.886259 O\n0.204050 0.228556 0.109762 O\n0.795950 0.228556 0.109762 O\n0.294275 0.765013 0.886259 O\n0.000000 0.566027 0.502419 O\n0.500000 0.419454 0.496765 O\n0.500000 0.429315 0.994332 O\n0.000000 0.585865 0.005796 O\n0.285477 0.715080 0.636930 O\n0.788974 0.285574 0.360861 O\n0.211026 0.285574 0.360861 O\n0.714523 0.715080 0.636930 O\n",
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"elements": [
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"formula_full": "Ca4 La4 Mn8 O24",
"formula_reduced": "CaLaMn2O6",
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"spacegroup": 6
},
{
"id": "mp-20492",
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"structure_string": "Sc4 Si4 Rh4\n1.0\n4.078257 0.000000 0.000000\n0.000000 6.529918 0.000000\n0.000000 0.000000 7.286990\nSc Si Rh\n4 4 4\ndirect\n0.750000 0.490735 0.810871 Sc\n0.250000 0.009265 0.310871 Sc\n0.750000 0.990735 0.689129 Sc\n0.250000 0.509265 0.189129 Sc\n0.250000 0.785489 0.885149 Si\n0.250000 0.285489 0.614851 Si\n0.750000 0.214511 0.114851 Si\n0.750000 0.714511 0.385149 Si\n0.250000 0.656734 0.562968 Rh\n0.250000 0.156734 0.937032 Rh\n0.750000 0.843266 0.062968 Rh\n0.750000 0.343266 0.437032 Rh\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Rh-Sc-Si",
"density": 6.022270329934456,
"density_atomic": 0.06183733358304696,
"volume": 194.05752649221384,
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"formula_full": "Sc4 Si4 Rh4",
"formula_reduced": "ScSiRh",
"formula_anonymous": "ABC",
"energy": -89.54588156999999,
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"spacegroup": 62
},
{
"id": "mp-7189",
"created_at": "2022-09-04T14:39:23.345223Z",
"structure_string": "Al4 Pd4\n1.0\n4.908737 0.000000 0.000000\n0.000000 4.908737 0.000000\n0.000000 0.000000 4.908737\nAl Pd\n4 4\ndirect\n0.844263 0.844263 0.844263 Al\n0.655737 0.155737 0.344263 Al\n0.344263 0.655737 0.155737 Al\n0.155737 0.344263 0.655737 Al\n0.147421 0.147421 0.147421 Pd\n0.352579 0.852579 0.647421 Pd\n0.647421 0.352579 0.852579 Pd\n0.852579 0.647421 0.352579 Pd\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Al-Pd",
"density": 7.491359435392077,
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"volume": 118.2794489039247,
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"formula_full": "Al4 Pd4",
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"updated_at": "2021-11-28T01:34:31.040000Z",
"spacegroup": 198
},
{
"id": "mp-862917",
"created_at": "2022-09-04T14:39:23.838467Z",
"structure_string": "Pm1 In1 Au2\n1.0\n0.000000 3.564372 3.564372\n3.564372 0.000000 3.564372\n3.564372 3.564372 0.000000\nPm In Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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"elements": [
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],
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"density": 11.986226756625193,
"density_atomic": 0.04416527362717646,
"volume": 90.56889432557841,
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"formula_full": "Pm1 In1 Au2",
"formula_reduced": "PmInAu2",
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"updated_at": "2021-11-28T01:34:39.621000Z",
"spacegroup": 225
},
{
"id": "mp-756770",
"created_at": "2022-09-04T14:39:23.841141Z",
"structure_string": "U1 Nb6 O16\n1.0\n1.913571 11.377184 0.000000\n-1.913571 11.377184 0.000000\n0.000000 0.806821 7.393723\nU Nb O\n1 6 16\ndirect\n0.993210 0.006790 0.000000 U\n0.902984 0.951945 0.530793 Nb\n0.321704 0.413333 0.890836 Nb\n0.874639 0.682151 0.324226 Nb\n0.317849 0.125361 0.675774 Nb\n0.586667 0.678296 0.109164 Nb\n0.048055 0.097016 0.469207 Nb\n0.970532 0.001560 0.325275 O\n0.396737 0.445552 0.613528 O\n0.441767 0.446309 0.019761 O\n0.862566 0.922854 0.826886 O\n0.862712 0.855732 0.419857 O\n0.333129 0.256526 0.786332 O\n0.109227 0.538614 0.108312 O\n0.349310 0.182662 0.404672 O\n0.817338 0.650690 0.595328 O\n0.461386 0.890773 0.891688 O\n0.743474 0.666871 0.213668 O\n0.144268 0.137288 0.580143 O\n0.077146 0.137434 0.173114 O\n0.553691 0.558233 0.980239 O\n0.554448 0.603263 0.386472 O\n0.998440 0.029468 0.674725 O\n",
"nsites": 23,
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"elements": [
"U",
"Nb",
"O"
],
"chemical_system": "Nb-O-U",
"density": 5.4233586252545685,
"density_atomic": 0.07144227928624158,
"volume": 321.9382168344307,
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"formula_full": "U1 Nb6 O16",
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"formula_anonymous": "AB6C16",
"energy": -221.32316232,
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"updated_at": "2021-11-28T01:34:23.598000Z",
"spacegroup": 5
},
{
"id": "mp-1181635",
"created_at": "2022-09-04T14:39:29.924348Z",
"structure_string": "Fe1 Bi1 O3\n1.0\n5.068146 2.516485 2.582676\n-3.178918 3.192319 3.192437\n-2.553762 -3.534128 0.964857\nFe Bi O\n1 1 3\ndirect\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"O"
],
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"density": 4.719543619753908,
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"volume": 110.06483901965457,
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"formula_full": "Fe1 Bi1 O3",
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"formula_anonymous": "ABC3",
"energy": -25.06096943,
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"updated_at": "2021-11-28T01:34:38.249000Z",
"spacegroup": 123
},
{
"id": "mp-680260",
"created_at": "2022-09-04T14:39:23.266905Z",
"structure_string": "Ti45 Se16\n1.0\n3.449992 -0.000118 -0.326032\n-0.045779 16.452829 -0.472733\n-0.059462 0.023887 17.786593\nTi Se\n45 16\ndirect\n0.272082 0.343642 0.544038 Ti\n0.658624 0.932465 0.315007 Ti\n0.648011 0.530293 0.287668 Ti\n0.622681 0.332741 0.243109 Ti\n0.440853 0.440657 0.880934 Ti\n0.358548 0.470068 0.713078 Ti\n0.381169 0.667896 0.756511 Ti\n0.473383 0.631721 0.942270 Ti\n0.567851 0.165725 0.134175 Ti\n0.965648 0.955208 0.926487 Ti\n0.733436 0.657964 0.456053 Ti\n0.561692 0.558872 0.118842 Ti\n0.697818 0.099882 0.400997 Ti\n0.134378 0.066220 0.268462 Ti\n0.740246 0.860882 0.473486 Ti\n0.302717 0.900804 0.598986 Ti\n0.782087 0.019702 0.561967 Ti\n0.184938 0.251365 0.372788 Ti\n0.782024 0.485622 0.559007 Ti\n0.183947 0.795530 0.359799 Ti\n0.262028 0.139767 0.526533 Ti\n0.994819 0.796265 0.986150 Ti\n0.092357 0.875056 0.178633 Ti\n0.000769 0.500121 0.999669 Ti\n0.897653 0.336388 0.793906 Ti\n0.912761 0.125263 0.821081 Ti\n0.915658 0.550664 0.827504 Ti\n0.088223 0.449430 0.172967 Ti\n0.523201 0.908822 0.042390 Ti\n0.435002 0.834475 0.865738 Ti\n0.528904 0.368709 0.057756 Ti\n0.554731 0.753876 0.104718 Ti\n0.293221 0.614649 0.579614 Ti\n0.106672 0.663323 0.206116 Ti\n0.821458 0.205706 0.639975 Ti\n0.447315 0.246110 0.895126 Ti\n0.007373 0.203530 0.013517 Ti\n0.868313 0.934692 0.730169 Ti\n0.711706 0.386290 0.420649 Ti\n0.223617 0.515476 0.440904 Ti\n0.344974 0.068765 0.683853 Ti\n0.218809 0.980607 0.437200 Ti\n0.480250 0.091335 0.956440 Ti\n0.817958 0.749450 0.627750 Ti\n0.038417 0.045042 0.072395 Ti\n0.029395 0.650241 0.054005 Se\n0.179616 0.636394 0.347170 Se\n0.376481 0.218502 0.749891 Se\n0.638736 0.184352 0.278979 Se\n0.972623 0.349580 0.946172 Se\n0.263599 0.758323 0.518521 Se\n0.589437 0.997881 0.174861 Se\n0.070873 0.288873 0.140507 Se\n0.364239 0.816545 0.721096 Se\n0.161505 0.415381 0.318544 Se\n0.843720 0.584734 0.681752 Se\n0.628981 0.781879 0.249919 Se\n0.827394 0.364680 0.653012 Se\n0.739463 0.242646 0.482073 Se\n0.414655 0.002713 0.823807 Se\n0.932009 0.711228 0.859153 Se\n",
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"formula_full": "Ti45 Se16",
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"spacegroup": 1
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{
"id": "mp-1215619",
"created_at": "2022-09-04T14:39:23.796765Z",
"structure_string": "Zn1 Cr4 Cu1 Se8\n1.0\n0.000000 5.255186 5.255186\n5.255186 0.000000 5.255186\n5.255186 5.255186 0.000000\nZn Cr Cu Se\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.630423 0.123192 0.123192 Cr\n0.123192 0.630423 0.123192 Cr\n0.123192 0.123192 0.630423 Cr\n0.123192 0.123192 0.123192 Cr\n0.750000 0.750000 0.750000 Cu\n0.350511 0.883163 0.883163 Se\n0.883163 0.350511 0.883163 Se\n0.883163 0.883163 0.350511 Se\n0.883163 0.883163 0.883163 Se\n0.905758 0.364747 0.364747 Se\n0.364747 0.905758 0.364747 Se\n0.364747 0.364747 0.905758 Se\n0.364747 0.364747 0.364747 Se\n",
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],
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"density": 5.541253124785601,
"density_atomic": 0.048231832691037445,
"volume": 290.26473220872475,
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"formula_full": "Zn1 Cr4 Cu1 Se8",
"formula_reduced": "ZnCr4CuSe8",
"formula_anonymous": "ABC4D8",
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{
"id": "mp-1099290",
"created_at": "2022-09-04T14:39:23.801877Z",
"structure_string": "Li1 Mg6 Ni1\n1.0\n3.091575 -5.197546 0.000000\n3.091575 5.197546 0.000000\n0.000000 0.000000 4.956418\nLi Mg Ni\n1 6 1\ndirect\n0.169946 0.830054 0.000000 Li\n0.844245 0.666621 0.500000 Mg\n0.333379 0.155755 0.500000 Mg\n0.835599 0.164401 0.500000 Mg\n0.642955 0.828114 0.000000 Mg\n0.171886 0.357045 0.000000 Mg\n0.663828 0.336172 0.000000 Mg\n0.338162 0.661838 0.500000 Ni\n",
"nsites": 8,
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"volume": 159.28542901364227,
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"formula_full": "Li1 Mg6 Ni1",
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{
"id": "mp-1102182",
"created_at": "2022-09-04T14:39:23.818312Z",
"structure_string": "Lu4 Mn8\n1.0\n-2.497336 -4.315249 0.000000\n-2.497336 4.315249 0.000000\n0.000000 0.000000 -8.441600\nLu Mn\n4 8\ndirect\n0.666627 0.333373 0.064094 Lu\n0.333373 0.666627 0.935906 Lu\n0.333373 0.666627 0.564094 Lu\n0.666627 0.333373 0.435906 Lu\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.169196 0.342030 0.250000 Mn\n0.170710 0.829290 0.250000 Mn\n0.657970 0.830804 0.250000 Mn\n0.830804 0.657970 0.750000 Mn\n0.829290 0.170710 0.750000 Mn\n0.342030 0.169196 0.750000 Mn\n",
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{
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"created_at": "2022-09-04T14:39:23.255695Z",
"structure_string": "In1 Ag1 O2\n1.0\n6.357486 -1.645713 0.000000\n6.357486 1.645713 0.000000\n5.931472 0.000000 2.818444\nIn Ag O\n1 1 2\ndirect\n0.997939 0.997939 0.997939 In\n0.157791 0.157791 0.157791 Ag\n0.274179 0.274179 0.274179 O\n0.729091 0.729091 0.729091 O\n",
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"volume_molar": 8.87911803150165,
"formula_full": "In1 Ag1 O2",
"formula_reduced": "InAgO2",
"formula_anonymous": "ABC2",
"energy": -20.62311705,
"energy_per_atom": -5.1557792625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.24911705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.692000Z",
"spacegroup": 160
},
{
"id": "mp-764661",
"created_at": "2022-09-04T14:39:23.821781Z",
"structure_string": "Li6 Co2 Ni6 O16\n1.0\n2.866126 -4.943417 0.017535\n-5.697130 0.020368 -0.006899\n0.007047 -0.003745 -9.270061\nLi Co Ni O\n6 2 6 16\ndirect\n0.162098 0.828849 0.051928 Li\n0.668849 0.838556 0.051511 Li\n0.172007 0.333587 0.052019 Li\n0.838629 0.663714 0.551830 Li\n0.336103 0.174435 0.551564 Li\n0.825498 0.161198 0.551222 Li\n0.332440 0.666665 0.513554 Co\n0.666792 0.334008 0.013023 Co\n0.163639 0.825039 0.786070 Ni\n0.660569 0.837473 0.785286 Ni\n0.172982 0.337076 0.786369 Ni\n0.835078 0.660391 0.286525 Ni\n0.339964 0.174481 0.286447 Ni\n0.824992 0.165026 0.286318 Ni\n0.152246 0.822340 0.412098 O\n0.462045 0.963323 0.649165 O\n0.666566 0.846888 0.412528 O\n0.330802 0.663506 0.891315 O\n0.038451 0.499274 0.647618 O\n0.502060 0.541581 0.649936 O\n0.845803 0.665564 0.911742 O\n0.178512 0.334580 0.412059 O\n0.538180 0.500370 0.149041 O\n0.666723 0.335462 0.395580 O\n0.999602 0.998151 0.187420 O\n0.962942 0.463598 0.148614 O\n0.000948 0.000790 0.686435 O\n0.330090 0.177482 0.913978 O\n0.503709 0.038717 0.147383 O\n0.821857 0.147872 0.911538 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.892762046121077,
"density_atomic": 0.11514777108347157,
"volume": 260.5347868892117,
"volume_molar": 5.229923865078119,
"formula_full": "Li6 Co2 Ni6 O16",
"formula_reduced": "Li3CoNi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -180.72960063,
"energy_per_atom": -6.024320020999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.21560063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0008131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.713000Z",
"spacegroup": 159
}
]
}