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{
"id": "mp-772159",
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{
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"formula_full": "Y1 Bi15 O24",
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{
"id": "mp-1017352",
"created_at": "2022-09-04T14:45:24.632995Z",
"structure_string": "Mg12 Si2 Sb2\n1.0\n5.153154 0.000000 0.000000\n0.000000 6.311416 0.000000\n0.000000 0.000000 10.801620\nMg Si Sb\n12 2 2\ndirect\n0.000000 0.249804 0.583634 Mg\n0.000000 0.750196 0.583634 Mg\n0.500000 0.255107 0.415805 Mg\n0.500000 0.744893 0.415805 Mg\n0.500000 0.000000 0.669454 Mg\n0.500000 0.000000 0.166317 Mg\n0.000000 0.749804 0.083634 Mg\n0.000000 0.250196 0.083634 Mg\n0.500000 0.755107 0.915805 Mg\n0.500000 0.244893 0.915805 Mg\n0.500000 0.500000 0.169454 Mg\n0.500000 0.500000 0.666317 Mg\n0.000000 0.000000 0.832547 Si\n0.000000 0.500000 0.332547 Si\n0.000000 0.000000 0.332807 Sb\n0.000000 0.500000 0.832807 Sb\n",
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"formula_full": "Mg12 Si2 Sb2",
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{
"id": "mp-1014444",
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"structure_string": "Cr12 N8\n1.0\n4.775989 0.000000 0.000000\n0.000000 5.178522 0.000000\n0.000000 0.000000 7.416742\nCr N\n12 8\ndirect\n0.388055 0.602681 0.835477 Cr\n0.111945 0.102681 0.664523 Cr\n0.111945 0.397319 0.335477 Cr\n0.388055 0.897319 0.164523 Cr\n0.611945 0.397319 0.164523 Cr\n0.888055 0.897319 0.335477 Cr\n0.888055 0.602681 0.664523 Cr\n0.611945 0.102681 0.835477 Cr\n0.930826 0.750000 0.000000 Cr\n0.569174 0.250000 0.500000 Cr\n0.069174 0.250000 0.000000 Cr\n0.430826 0.750000 0.500000 Cr\n0.251154 0.547002 0.107752 N\n0.248846 0.047002 0.392248 N\n0.248846 0.452998 0.607752 N\n0.251154 0.952998 0.892248 N\n0.748846 0.452998 0.892248 N\n0.751154 0.952998 0.607752 N\n0.751154 0.547002 0.392248 N\n0.748846 0.047002 0.107752 N\n",
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"volume": 183.43504698940967,
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"formula_full": "Cr12 N8",
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{
"id": "mp-1216638",
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"structure_string": "Tm1 Al1 Ni4\n1.0\n2.511039 -4.349247 0.000000\n2.511039 4.349247 0.000000\n0.000000 0.000000 3.853581\nTm Al Ni\n1 1 4\ndirect\n0.333333 0.666667 0.000000 Tm\n0.666667 0.333333 0.000000 Al\n0.000000 0.000000 0.000000 Ni\n0.329640 0.164820 0.500000 Ni\n0.835180 0.164820 0.500000 Ni\n0.835180 0.670360 0.500000 Ni\n",
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"spacegroup": 187
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{
"id": "mp-771968",
"created_at": "2022-09-04T14:45:24.797568Z",
"structure_string": "Li1 Co8 O9\n1.0\n5.214507 0.000000 0.000000\n0.837463 5.148508 0.000000\n0.811172 1.611176 6.467082\nLi Co O\n1 8 9\ndirect\n0.000000 0.000000 0.000000 Li\n0.221749 0.109846 0.556799 Co\n0.109243 0.555448 0.781194 Co\n0.440460 0.221226 0.108256 Co\n0.333661 0.673456 0.327874 Co\n0.559540 0.778774 0.891744 Co\n0.666339 0.326544 0.672126 Co\n0.778251 0.890154 0.443201 Co\n0.890757 0.444552 0.218806 Co\n0.112005 0.059429 0.283555 O\n0.338572 0.167307 0.829663 O\n0.443852 0.720288 0.611886 O\n0.226126 0.602728 0.055954 O\n0.556148 0.279712 0.388114 O\n0.773874 0.397272 0.944046 O\n0.661428 0.832693 0.170337 O\n0.000000 0.500000 0.500000 O\n0.887995 0.940571 0.716445 O\n",
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{
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"structure_string": "Er6 Co1 Br10\n1.0\n7.284787 0.000000 0.000000\n-2.379761 8.697125 0.000000\n-1.128799 -3.267993 8.422632\nEr Co Br\n6 1 10\ndirect\n0.643832 0.866297 0.324767 Er\n0.356168 0.133703 0.675233 Er\n0.973382 0.288864 0.589690 Er\n0.026618 0.711136 0.410310 Er\n0.881303 0.957085 0.742630 Er\n0.118697 0.042915 0.257370 Er\n0.000000 0.000000 0.500000 Co\n0.548269 0.179498 0.412645 Br\n0.451731 0.820502 0.587355 Br\n0.212220 0.739878 0.151493 Br\n0.787780 0.260122 0.848507 Br\n0.913524 0.627964 0.673863 Br\n0.086476 0.372036 0.326137 Br\n0.744742 0.913360 0.038328 Br\n0.255258 0.086640 0.961672 Br\n0.644624 0.542635 0.225664 Br\n0.355376 0.457365 0.774336 Br\n",
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{
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"structure_string": "Ca4 Y2 Fe2 O10\n1.0\n-2.767622 2.855090 7.968015\n2.767622 -2.855090 7.968015\n2.767622 2.855090 -7.968015\nCa Y Fe O\n4 2 2 10\ndirect\n0.372198 0.890711 0.460344 Ca\n0.069633 0.588145 0.460344 Ca\n0.627802 0.088145 0.518513 Ca\n0.930367 0.390711 0.518513 Ca\n0.704918 0.705813 0.910731 Y\n0.295082 0.205813 0.000895 Y\n0.500000 0.512503 0.012503 Fe\n0.000000 0.012503 0.012503 Fe\n0.666213 0.308627 0.474840 O\n0.333787 0.808627 0.642414 O\n0.289642 0.425713 0.974286 O\n0.710358 0.684645 0.136071 O\n0.951427 0.925713 0.136071 O\n0.048573 0.184645 0.974286 O\n0.261999 0.781735 0.007876 O\n0.738001 0.745876 0.519736 O\n0.726140 0.245876 0.007876 O\n0.273860 0.281735 0.519736 O\n",
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{
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"structure_string": "Li4 Mn2 Ni2 P4 O16\n1.0\n0.003432 0.000009 4.765356\n10.371954 -0.000006 0.007416\n-0.000004 6.051933 0.000011\nLi Mn Ni P O\n4 2 2 4 16\ndirect\n0.000023 0.999994 0.000003 Li\n0.000023 0.999995 0.499998 Li\n0.500005 0.499987 0.000011 Li\n0.500005 0.499986 0.499988 Li\n0.018715 0.723572 0.750006 Mn\n0.981199 0.276407 0.249999 Mn\n0.481856 0.220349 0.749999 Ni\n0.518108 0.779670 0.250001 Ni\n0.420226 0.088095 0.249999 P\n0.579811 0.911943 0.750001 P\n0.910040 0.401794 0.749998 P\n0.089964 0.598178 0.249999 P\n0.705798 0.050492 0.750000 O\n0.294210 0.949519 0.250001 O\n0.742212 0.090805 0.249999 O\n0.257801 0.909198 0.750001 O\n0.232945 0.395027 0.749999 O\n0.767030 0.604970 0.250002 O\n0.205072 0.457979 0.250001 O\n0.794908 0.542010 0.749998 O\n0.287390 0.159487 0.044837 O\n0.287387 0.159487 0.455161 O\n0.712644 0.840538 0.544825 O\n0.712643 0.840538 0.955178 O\n0.769521 0.332511 0.547275 O\n0.769517 0.332511 0.952721 O\n0.230472 0.667477 0.047275 O\n0.230470 0.667479 0.452726 O\n",
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{
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"structure_string": "U3 Sn7\n1.0\n2.246920 -12.064510 0.000000\n2.246920 12.064510 0.000000\n0.000000 0.000000 4.658257\nU Sn\n3 7\ndirect\n0.808301 0.191699 0.000000 U\n0.191699 0.808301 0.000000 U\n0.000000 0.000000 0.000000 U\n0.901018 0.098982 0.500000 Sn\n0.098982 0.901018 0.500000 Sn\n0.705751 0.294249 0.500000 Sn\n0.294249 0.705751 0.500000 Sn\n0.597264 0.402736 0.000000 Sn\n0.402736 0.597264 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n",
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{
"id": "mp-770493",
"created_at": "2022-09-04T14:45:24.612392Z",
"structure_string": "Li5 V2 Fe5 O12\n1.0\n4.527209 2.579389 0.000000\n-4.527209 2.579389 0.000000\n0.000000 1.804854 9.843234\nLi V Fe O\n5 2 5 12\ndirect\n0.834308 0.669325 0.253154 Li\n0.677875 0.838666 0.745798 Li\n0.330675 0.165692 0.746846 Li\n0.161334 0.322125 0.254202 Li\n0.075830 0.924170 0.500000 Li\n0.750046 0.249954 0.500000 V\n0.247381 0.752619 0.000000 V\n0.920463 0.079537 0.000000 Fe\n0.003528 0.511605 0.746103 Fe\n0.488395 0.996472 0.253897 Fe\n0.582186 0.417814 0.000000 Fe\n0.421353 0.578647 0.500000 Fe\n0.041122 0.227348 0.613745 O\n0.772652 0.958878 0.386255 O\n0.889561 0.374610 0.114505 O\n0.625390 0.110439 0.885495 O\n0.700228 0.520040 0.617558 O\n0.479960 0.299772 0.382442 O\n0.538460 0.722480 0.120621 O\n0.277520 0.461540 0.879379 O\n0.412232 0.895503 0.610565 O\n0.104497 0.587768 0.389435 O\n0.190212 0.025205 0.121055 O\n0.974795 0.809788 0.878945 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 4.390345964758672,
"density_atomic": 0.10439893029258322,
"volume": 229.8874129527841,
"volume_molar": 5.768393165641305,
"formula_full": "Li5 V2 Fe5 O12",
"formula_reduced": "Li5V2Fe5O12",
"formula_anonymous": "A2B5C5D12",
"energy": -178.16762145,
"energy_per_atom": -7.4236508937500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.24362145,
"band_gap": 0.8563999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0007064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.525000Z",
"spacegroup": 5
},
{
"id": "mp-753918",
"created_at": "2022-09-04T14:45:24.612175Z",
"structure_string": "Li2 Cr4 P4 O16\n1.0\n4.902667 0.000000 0.000000\n0.000000 6.553879 0.000000\n0.000000 0.000000 8.821797\nLi Cr P O\n2 4 4 16\ndirect\n0.197816 0.000000 0.336780 Li\n0.802184 0.000000 0.836780 Li\n0.255357 0.741405 0.998131 Cr\n0.255357 0.258595 0.998131 Cr\n0.744643 0.741405 0.498131 Cr\n0.744643 0.258595 0.498131 Cr\n0.712659 0.000000 0.178241 P\n0.223538 0.500000 0.320135 P\n0.287341 0.000000 0.678241 P\n0.776462 0.500000 0.820135 P\n0.572480 0.805780 0.123415 O\n0.572480 0.194220 0.123415 O\n0.194406 0.500000 0.140914 O\n0.020626 0.000000 0.130214 O\n0.524570 0.500000 0.376898 O\n0.682930 0.000000 0.359845 O\n0.081018 0.302719 0.375354 O\n0.081018 0.697281 0.375354 O\n0.427520 0.805780 0.623415 O\n0.427520 0.194220 0.623415 O\n0.805594 0.500000 0.640914 O\n0.979374 0.000000 0.630214 O\n0.475430 0.500000 0.876898 O\n0.317070 0.000000 0.859845 O\n0.918982 0.302719 0.875354 O\n0.918982 0.697281 0.875354 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.5251585523645828,
"density_atomic": 0.0917245253372009,
"volume": 283.4574494053569,
"volume_molar": 6.56546407611399,
"formula_full": "Li2 Cr4 P4 O16",
"formula_reduced": "LiCr2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -209.2119249,
"energy_per_atom": -8.046612496153847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.2239249,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0007486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.448000Z",
"spacegroup": 26
}
]
}