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{
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{
"id": "mp-722267",
"created_at": "2022-09-04T14:40:58.666448Z",
"structure_string": "Na5 H7 Se4 O18\n1.0\n6.121471 0.000000 0.000000\n-1.376083 7.249530 0.000000\n-1.685133 -2.490494 9.640410\nNa H Se O\n5 7 4 18\ndirect\n0.000000 0.000000 0.000000 Na\n0.133539 0.170698 0.396380 Na\n0.866461 0.829302 0.603620 Na\n0.646074 0.743648 0.195268 Na\n0.353926 0.256352 0.804732 Na\n0.500000 0.000000 0.500000 H\n0.271765 0.556769 0.618755 H\n0.728235 0.443231 0.381245 H\n0.976111 0.339567 0.904360 H\n0.023889 0.660433 0.095640 H\n0.159907 0.400865 0.045079 H\n0.840093 0.599135 0.954921 H\n0.246429 0.690854 0.373326 Se\n0.753571 0.309146 0.626674 Se\n0.412104 0.796977 0.823519 Se\n0.587896 0.203023 0.176481 Se\n0.512990 0.839703 0.444340 O\n0.487010 0.160297 0.555660 O\n0.054236 0.820303 0.396563 O\n0.945764 0.179697 0.603437 O\n0.223442 0.514730 0.453377 O\n0.776558 0.485270 0.546623 O\n0.249694 0.610810 0.207030 O\n0.750306 0.389190 0.792970 O\n0.302957 0.558718 0.721738 O\n0.697043 0.441282 0.278262 O\n0.222052 0.917243 0.773397 O\n0.777948 0.082757 0.226603 O\n0.414859 0.770750 0.980574 O\n0.585141 0.229250 0.019426 O\n0.666621 0.876075 0.794112 O\n0.333379 0.123925 0.205888 O\n0.107716 0.305219 0.956007 O\n0.892284 0.694781 0.043993 O\n",
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"formula_full": "Na5 H7 Se4 O18",
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{
"id": "mp-1522614",
"created_at": "2022-09-04T14:40:59.060807Z",
"structure_string": "Ba1 Ca1 Sm1 Nb1 O6\n1.0\n0.000000 -4.288142 -4.288142\n4.288142 0.000000 -4.288142\n4.288142 -4.288142 0.000000\nBa Ca Sm Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Nb\n0.765539 0.234461 0.234461 O\n0.234461 0.765539 0.765539 O\n0.765539 0.234461 0.765539 O\n0.234461 0.765539 0.234461 O\n0.765539 0.765539 0.234461 O\n0.234461 0.234461 0.765539 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.440301963991341,
"density_atomic": 0.06341069732543075,
"volume": 157.70209793907307,
"volume_molar": 9.49704231936404,
"formula_full": "Ba1 Ca1 Sm1 Nb1 O6",
"formula_reduced": "BaCaSmNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.24425318,
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"updated_at": "2021-11-28T01:35:12.927000Z",
"spacegroup": 216
},
{
"id": "mp-555154",
"created_at": "2022-09-04T14:41:06.675830Z",
"structure_string": "K3 V1 C1 O8\n1.0\n4.701043 4.592019 0.000000\n-4.701043 4.592019 0.000000\n0.000000 3.145431 4.767678\nK V C O\n3 1 1 8\ndirect\n0.405669 0.405669 0.091700 K\n0.081839 0.648224 0.637614 K\n0.648224 0.081839 0.637614 K\n0.998366 0.998366 0.002128 V\n0.661672 0.661672 0.350844 C\n0.753688 0.753688 0.071307 O\n0.105811 0.105811 0.652997 O\n0.249674 0.970009 0.091291 O\n0.767818 0.182005 0.065566 O\n0.182005 0.767818 0.065566 O\n0.496236 0.496236 0.494733 O\n0.755398 0.755398 0.457828 O\n0.970009 0.249674 0.091291 O\n",
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"elements": [
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],
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"formula_full": "K3 V1 C1 O8",
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"updated_at": "2021-11-28T01:35:11.244000Z",
"spacegroup": 8
},
{
"id": "mp-560585",
"created_at": "2022-09-04T14:41:15.382385Z",
"structure_string": "P6 Ir2 O18\n1.0\n5.095763 0.000000 0.000000\n-0.311634 7.054432 0.000000\n-0.441468 -1.548170 10.350147\nP Ir O\n6 2 18\ndirect\n0.501194 0.327880 0.638656 P\n0.498806 0.672120 0.361344 P\n0.476032 0.038394 0.817898 P\n0.523968 0.961606 0.182102 P\n0.237302 0.315482 0.228490 P\n0.762698 0.684518 0.771510 P\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.327758 0.883756 0.072702 O\n0.672242 0.116244 0.927298 O\n0.458438 0.871594 0.310355 O\n0.541562 0.128406 0.689645 O\n0.621806 0.475761 0.762236 O\n0.378194 0.524239 0.237764 O\n0.916859 0.701073 0.653633 O\n0.083141 0.298927 0.346367 O\n0.665251 0.334789 0.522558 O\n0.334749 0.665211 0.477442 O\n0.487430 0.183196 0.231952 O\n0.512570 0.816804 0.768048 O\n0.901887 0.727009 0.903606 O\n0.098113 0.272991 0.096394 O\n0.810552 0.930970 0.158645 O\n0.189448 0.069030 0.841355 O\n0.791355 0.651973 0.379542 O\n0.208645 0.348027 0.620458 O\n",
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"elements": [
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],
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"density": 3.8304791248719483,
"density_atomic": 0.06988042817825396,
"volume": 372.0641197801206,
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"formula_full": "P6 Ir2 O18",
"formula_reduced": "P3IrO9",
"formula_anonymous": "AB3C9",
"energy": -197.66327356,
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"updated_at": "2021-11-28T01:35:07.252000Z",
"spacegroup": 2
},
{
"id": "mp-1218145",
"created_at": "2022-09-04T14:41:06.493685Z",
"structure_string": "Sr2 La2 Ta2 Ni2 O12\n1.0\n-4.003461 0.000001 -4.003464\n-0.000005 -4.003471 -4.003458\n-4.003463 -8.006958 4.003467\nSr La Ta Ni O\n2 2 2 2 12\ndirect\n0.375001 0.249997 0.125003 Sr\n0.874999 0.250002 0.624997 Sr\n0.124999 0.750002 0.374997 La\n0.625001 0.749999 0.875002 La\n0.750000 0.499999 0.250001 Ta\n0.250000 0.500001 0.749999 Ta\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.120515 0.252990 0.373505 O\n0.620515 0.252988 0.873507 O\n0.626495 0.252990 0.373504 O\n0.126497 0.252988 0.873507 O\n0.626495 0.747010 0.373505 O\n0.126496 0.747008 0.873508 O\n0.873504 0.747011 0.126494 O\n0.373505 0.747011 0.626495 O\n0.873504 0.252991 0.126494 O\n0.373505 0.252990 0.626494 O\n0.379485 0.747011 0.126494 O\n0.879484 0.747011 0.626494 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.273999370766949,
"density_atomic": 0.0779223044307477,
"volume": 256.66592057444484,
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"formula_full": "Sr2 La2 Ta2 Ni2 O12",
"formula_reduced": "SrLaTaNiO6",
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"spacegroup": 216
},
{
"id": "mp-1218381",
"created_at": "2022-09-04T14:41:08.327011Z",
"structure_string": "Sr8 Ti4 Mn4 O24\n1.0\n-3.914875 3.889182 3.889180\n-3.914874 -3.889180 -3.889181\n-3.914871 -7.778416 7.778416\nSr Ti Mn O\n8 4 4 24\ndirect\n0.749994 0.249994 0.500012 Sr\n0.500006 0.000006 0.999988 Sr\n0.249994 0.749994 0.500012 Sr\n0.000006 0.500006 0.999988 Sr\n0.375004 0.375004 0.749998 Sr\n0.124997 0.124996 0.250002 Sr\n0.875004 0.875004 0.749998 Sr\n0.624995 0.624995 0.250001 Sr\n0.875000 0.375000 0.750000 Ti\n0.625012 0.124988 0.250000 Ti\n0.375000 0.875000 0.750000 Ti\n0.124989 0.625012 0.250000 Ti\n0.500035 0.500034 0.999930 Mn\n0.249963 0.249965 0.500072 Mn\n0.749962 0.749959 0.500078 Mn\n0.000037 0.000041 0.999920 Mn\n0.499972 0.499972 0.499990 O\n0.250029 0.250029 0.000010 O\n0.000038 0.000038 0.499990 O\n0.749962 0.749962 0.000010 O\n0.624992 0.124992 0.750001 O\n0.375008 0.875008 0.249999 O\n0.124992 0.624992 0.750001 O\n0.875008 0.375008 0.250000 O\n0.811809 0.564601 0.623589 O\n0.561792 0.314600 0.123611 O\n0.311801 0.064629 0.623571 O\n0.061802 0.814574 0.123627 O\n0.938194 0.185393 0.876411 O\n0.688196 0.935432 0.376373 O\n0.438202 0.685365 0.876430 O\n0.188206 0.435406 0.376389 O\n0.685365 0.438202 0.876430 O\n0.435406 0.188206 0.376389 O\n0.185393 0.938194 0.876410 O\n0.935432 0.688196 0.376373 O\n0.064628 0.311800 0.623571 O\n0.814574 0.061802 0.123627 O\n0.564601 0.811808 0.623589 O\n0.314601 0.561792 0.123611 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 5.244470462793416,
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"formula_full": "Sr8 Ti4 Mn4 O24",
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"spacegroup": 123
},
{
"id": "mp-21880",
"created_at": "2022-09-04T14:41:08.221673Z",
"structure_string": "Na4 Fe4 O8\n1.0\n5.638018 0.000099 -0.000028\n0.000100 5.672457 0.000011\n-0.000036 0.000015 7.278730\nNa Fe O\n4 4 8\ndirect\n0.802470 0.802554 0.999753 Na\n0.302490 0.697389 0.750242 Na\n0.697506 0.302611 0.250241 Na\n0.197529 0.197441 0.499752 Na\n0.313949 0.687624 0.250013 Fe\n0.186052 0.187618 0.999988 Fe\n0.813954 0.812389 0.499993 Fe\n0.686057 0.312379 0.750004 Fe\n0.145580 0.778315 0.462734 O\n0.854416 0.221682 0.962725 O\n0.779327 0.146711 0.534549 O\n0.279321 0.353296 0.215451 O\n0.720679 0.646710 0.715452 O\n0.220667 0.853288 0.034549 O\n0.645575 0.721664 0.287281 O\n0.354429 0.278331 0.787271 O\n",
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"elements": [
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"formula_full": "Na4 Fe4 O8",
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},
{
"id": "mp-1199776",
"created_at": "2022-09-04T14:41:03.417288Z",
"structure_string": "Sn24 H224 C72 I8 N8\n1.0\n16.570500 -0.000000 0.000000\n0.000000 16.570500 -0.000000\n0.000000 -0.000000 16.570500\nSn H C I N\n24 224 72 8 8\ndirect\n0.536409 0.283729 0.834321 Sn\n0.165679 0.036409 0.216271 Sn\n0.783729 0.665679 0.463591 Sn\n0.036409 0.216271 0.165679 Sn\n0.665679 0.463591 0.783729 Sn\n0.283729 0.834321 0.536409 Sn\n0.463591 0.783729 0.665679 Sn\n0.834321 0.536409 0.283729 Sn\n0.216271 0.165679 0.036409 Sn\n0.963591 0.716271 0.334321 Sn\n0.334321 0.963591 0.716271 Sn\n0.716271 0.334321 0.963591 Sn\n0.462665 0.711989 0.178419 Sn\n0.821581 0.962665 0.788011 Sn\n0.211989 0.321581 0.537335 Sn\n0.962665 0.788011 0.821581 Sn\n0.321581 0.537335 0.211989 Sn\n0.711989 0.178419 0.462665 Sn\n0.537335 0.211989 0.321581 Sn\n0.178419 0.462665 0.711989 Sn\n0.788011 0.821581 0.962665 Sn\n0.037335 0.288011 0.678419 Sn\n0.678419 0.037335 0.288011 Sn\n0.288011 0.678419 0.037335 Sn\n0.691314 0.308686 0.808686 H\n0.191314 0.191314 0.191314 H\n0.808686 0.691314 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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.79593678,
"band_gap": 1.0145,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.220000Z",
"spacegroup": 216
},
{
"id": "mp-542374",
"created_at": "2022-09-04T14:41:53.405246Z",
"structure_string": "K16 Sn16\n1.0\n-5.761550 5.761550 9.446743\n5.761550 -5.761550 9.446743\n5.761550 5.761550 -9.446743\nK Sn\n16 16\ndirect\n0.487456 0.375000 0.612456 K\n0.628203 0.871797 0.000000 K\n0.128203 0.128203 0.756406 K\n0.262544 0.875000 0.887544 K\n0.371797 0.371797 0.243594 K\n0.871797 0.628203 0.000000 K\n0.625000 0.737456 0.612456 K\n0.762544 0.875000 0.387544 K\n0.878203 0.621797 0.500000 K\n0.987456 0.375000 0.112456 K\n0.125000 0.012544 0.387544 K\n0.121797 0.378203 0.500000 K\n0.125000 0.512544 0.887544 K\n0.378203 0.878203 0.256406 K\n0.621797 0.121797 0.743594 K\n0.625000 0.237456 0.112456 K\n0.871338 0.193195 0.451964 Sn\n0.508769 0.556805 0.178143 Sn\n0.080626 0.758769 0.451964 Sn\n0.241231 0.693195 0.321857 Sn\n0.806805 0.258769 0.678143 Sn\n0.669374 0.491231 0.048036 Sn\n0.443195 0.621338 0.951964 Sn\n0.580626 0.128662 0.321857 Sn\n0.169374 0.121338 0.178143 Sn\n0.878662 0.056805 0.048036 Sn\n0.378662 0.330626 0.821857 Sn\n0.306805 0.628662 0.548036 Sn\n0.371338 0.919374 0.678143 Sn\n0.741231 0.419374 0.548036 Sn\n0.943195 0.991231 0.821857 Sn\n0.008769 0.830626 0.951964 Sn\n",
"nsites": 32,
"nelements": 2,
"elements": [
"K",
"Sn"
],
"chemical_system": "K-Sn",
"density": 3.3425519009873246,
"density_atomic": 0.025511101827099737,
"volume": 1254.3558571824321,
"volume_molar": 23.605961047134574,
"formula_full": "K16 Sn16",
"formula_reduced": "KSn",
"formula_anonymous": "AB",
"energy": -91.24699608,
"energy_per_atom": -2.8514686275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.24699608,
"band_gap": 0.7031000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.648000Z",
"spacegroup": 142
}
]
}