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{
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{
"id": "mp-1017439",
"created_at": "2022-09-04T14:45:32.462436Z",
"structure_string": "Sr1 Si1 O3\n1.0\n3.698902 0.000000 0.000000\n0.000000 3.698902 0.000000\n0.000000 0.000000 3.698902\nSr Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"formula_full": "Sr1 Si1 O3",
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{
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"updated_at": "2021-11-28T01:36:03.386000Z",
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},
{
"id": "mp-1184563",
"created_at": "2022-09-04T14:46:29.270206Z",
"structure_string": "Hf1 Be1 O3\n1.0\n3.438335 0.000000 0.000000\n0.000000 3.438335 0.000000\n0.000000 0.000000 3.438335\nHf Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density": 9.620466885977175,
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"volume": 40.64850377274624,
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"energy": -42.9755818,
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"updated_at": "2021-11-28T01:37:39.634000Z",
"spacegroup": 221
},
{
"id": "mp-1214439",
"created_at": "2022-09-04T14:39:34.541904Z",
"structure_string": "Ce4 Pb4 O12\n1.0\n4.367206 -5.289592 0.000000\n4.367206 5.289592 0.000000\n0.000000 0.000000 7.816508\nCe Pb O\n4 4 12\ndirect\n0.549056 0.549056 0.750000 Ce\n0.450944 0.450944 0.250000 Ce\n0.971246 0.971246 0.750000 Ce\n0.028754 0.028754 0.250000 Ce\n0.500000 0.000000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n0.370948 0.629052 0.000000 O\n0.629052 0.370948 0.000000 O\n0.629052 0.370948 0.500000 O\n0.370948 0.629052 0.500000 O\n0.631613 0.881956 0.750000 O\n0.368387 0.118044 0.250000 O\n0.881956 0.631613 0.750000 O\n0.118044 0.368387 0.250000 O\n0.143324 0.143324 0.936228 O\n0.856676 0.856676 0.063772 O\n0.856676 0.856676 0.436228 O\n0.143324 0.143324 0.563772 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ce-O-Pb",
"density": 7.270811378796641,
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"volume": 361.1342055144163,
"volume_molar": 10.874005094292915,
"formula_full": "Ce4 Pb4 O12",
"formula_reduced": "CePbO3",
"formula_anonymous": "ABC3",
"energy": -149.31892935,
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"spacegroup": 63
},
{
"id": "mp-23251",
"created_at": "2022-09-04T14:47:23.211334Z",
"structure_string": "K1 Br1\n1.0\n0.000000 3.351538 3.351538\n3.351538 0.000000 3.351538\n3.351538 3.351538 0.000000\nK Br\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Br\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Br-K",
"density": 2.624472422104685,
"density_atomic": 0.026562414931668374,
"volume": 75.29435878270051,
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"formula_full": "K1 Br1",
"formula_reduced": "KBr",
"formula_anonymous": "AB",
"energy": -6.8047007,
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"updated_at": "2021-11-28T01:38:05.626000Z",
"spacegroup": 225
},
{
"id": "mp-1218539",
"created_at": "2022-09-04T14:48:15.018468Z",
"structure_string": "Sr2 Ca2 Nb2 Cr2 O12\n1.0\n-5.580322 -0.000020 0.002254\n0.001813 -0.000002 -7.914351\n-0.000021 -5.629143 -0.000002\nSr Ca Nb Cr O\n2 2 2 2 12\ndirect\n0.504141 0.249686 0.975761 Sr\n0.004130 0.749693 0.524276 Sr\n0.492947 0.751802 0.038905 Ca\n0.992924 0.251817 0.461113 Ca\n0.499966 0.499756 0.501044 Nb\n0.999951 0.999732 0.998870 Nb\n0.999995 0.500280 0.998441 Cr\n0.499992 0.000221 0.501471 Cr\n0.790433 0.460859 0.708341 O\n0.290433 0.960863 0.791677 O\n0.220453 0.529851 0.279526 O\n0.720467 0.029860 0.220493 O\n0.720861 0.467705 0.221462 O\n0.220857 0.967706 0.278554 O\n0.292953 0.540129 0.789527 O\n0.792954 0.040135 0.710495 O\n0.556807 0.749490 0.480465 O\n0.056818 0.249480 0.019564 O\n0.421456 0.250466 0.512100 O\n0.921459 0.750472 0.987916 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ca",
"Nb",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Nb-O-Sr",
"density": 4.923953464424422,
"density_atomic": 0.08044761764858367,
"volume": 248.60897792356332,
"volume_molar": 7.485791296277155,
"formula_full": "Sr2 Ca2 Nb2 Cr2 O12",
"formula_reduced": "SrCaNbCrO6",
"formula_anonymous": "ABCDE6",
"energy": -168.306124,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.522000Z",
"spacegroup": 7
},
{
"id": "mp-13314",
"created_at": "2022-09-04T14:44:47.772461Z",
"structure_string": "Sc1 Tl1 Te2\n1.0\n8.236074 -2.135084 0.000000\n8.236074 2.135084 0.000000\n7.682584 0.000000 3.656418\nSc Tl Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.734094 0.734094 0.734094 Te\n0.265906 0.265906 0.265906 Te\n",
"nsites": 4,
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"elements": [
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"Tl",
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],
"chemical_system": "Sc-Te-Tl",
"density": 6.515128443093215,
"density_atomic": 0.031105626388734105,
"volume": 128.5940990228291,
"volume_molar": 19.360294130521385,
"formula_full": "Sc1 Tl1 Te2",
"formula_reduced": "ScTlTe2",
"formula_anonymous": "ABC2",
"energy": -19.508091160000003,
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"total_magnetization": 2.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.867000Z",
"spacegroup": 166
},
{
"id": "mp-1518381",
"created_at": "2022-09-04T14:44:12.223621Z",
"structure_string": "Sr2 Ca2 Nd2 Sb2 O12\n1.0\n5.850359 0.003961 -0.019493\n-0.005150 5.996537 -0.005064\n-0.042711 -0.019042 8.384883\nSr Ca Nd Sb O\n2 2 2 2 12\ndirect\n0.510606 0.546669 0.249834 Sr\n0.489394 0.453331 0.750166 Sr\n0.986509 0.046545 0.253212 Ca\n0.013491 0.953455 0.746788 Ca\n0.000000 0.500000 0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.221246 0.182141 0.938206 O\n0.279758 0.685148 0.545634 O\n0.778754 0.817859 0.061794 O\n0.720242 0.314852 0.454366 O\n0.322288 0.720812 0.945547 O\n0.173854 0.217657 0.561333 O\n0.677712 0.279188 0.054453 O\n0.826146 0.782343 0.438667 O\n0.384169 0.970146 0.228119 O\n0.093758 0.445062 0.270950 O\n0.615831 0.029854 0.771881 O\n0.906242 0.554938 0.729050 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Sr2 Ca2 Nd2 Sb2 O12",
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"energy": -145.04450627,
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{
"id": "mp-600038",
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"structure_string": "Si10 O20\n1.0\n6.469205 0.000000 0.000000\n0.000000 6.959789 0.000000\n0.000000 0.000000 13.918718\nSi O\n10 20\ndirect\n0.500621 0.000000 0.115272 Si\n0.499379 0.000000 0.615272 Si\n0.499379 0.000000 0.884728 Si\n0.500621 0.000000 0.384728 Si\n0.262455 0.269487 0.250000 Si\n0.737545 0.730513 0.750000 Si\n0.737545 0.269487 0.750000 Si\n0.262455 0.730513 0.250000 Si\n0.881594 0.000000 0.250000 Si\n0.118406 0.000000 0.750000 Si\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.381683 0.192512 0.153797 O\n0.618317 0.807488 0.653797 O\n0.618317 0.192512 0.846203 O\n0.381683 0.807488 0.346203 O\n0.618317 0.807488 0.846203 O\n0.381683 0.192512 0.346203 O\n0.381683 0.807488 0.153797 O\n0.618317 0.192512 0.653797 O\n0.738751 0.000000 0.153579 O\n0.261249 0.000000 0.653579 O\n0.261249 0.000000 0.846421 O\n0.738751 0.000000 0.346421 O\n0.261553 0.500000 0.250000 O\n0.738447 0.500000 0.750000 O\n0.024471 0.192650 0.250000 O\n0.975529 0.807350 0.750000 O\n0.975529 0.192650 0.750000 O\n0.024471 0.807350 0.250000 O\n",
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"elements": [
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"volume": 626.6805598697057,
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"formula_full": "Si10 O20",
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"formula_anonymous": "AB2",
"energy": -250.46795823,
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"updated_at": "2021-11-28T01:36:35.063000Z",
"spacegroup": 51
},
{
"id": "mp-1190125",
"created_at": "2022-09-04T14:44:12.674609Z",
"structure_string": "Ba2 Br4 F16\n1.0\n-4.942410 4.942410 4.093514\n4.942410 -4.942410 4.093514\n4.942410 4.942410 -4.093514\nBa Br F\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.144365 0.526585 0.934322 Br\n0.592262 0.210043 0.065678 Br\n0.789957 0.855635 0.382219 Br\n0.473415 0.407738 0.617781 Br\n0.088316 0.556176 0.703861 F\n0.852315 0.384454 0.296139 F\n0.615546 0.911684 0.467861 F\n0.443824 0.147685 0.532139 F\n0.712000 0.903765 0.164145 F\n0.739620 0.547856 0.835855 F\n0.452144 0.288000 0.191764 F\n0.096235 0.260380 0.808236 F\n0.198752 0.484690 0.165493 F\n0.319197 0.033259 0.834507 F\n0.966741 0.801248 0.285938 F\n0.515310 0.680803 0.714062 F\n0.714086 0.116604 0.919445 F\n0.197159 0.794641 0.080555 F\n0.205359 0.285914 0.402518 F\n0.883396 0.802841 0.597482 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.729149804467742,
"density_atomic": 0.05500331567187362,
"volume": 399.9758874763594,
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"formula_full": "Ba2 Br4 F16",
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"energy": -87.30982266,
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"updated_at": "2021-11-28T01:36:25.656000Z",
"spacegroup": 82
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{
"id": "mp-758450",
"created_at": "2022-09-04T14:45:37.894631Z",
"structure_string": "Li2 Cu6 C6 O18\n1.0\n6.518426 0.000000 0.000000\n0.000000 8.125602 0.000000\n0.000000 4.027582 7.065803\nLi Cu C O\n2 6 6 18\ndirect\n0.000000 0.025301 0.297356 Li\n0.500000 0.295646 0.679446 Li\n0.254513 0.978395 0.655369 Cu\n0.745487 0.978395 0.655369 Cu\n0.755730 0.653273 0.357327 Cu\n0.244270 0.653273 0.357327 Cu\n0.253136 0.374413 0.990692 Cu\n0.746864 0.374413 0.990692 Cu\n0.000000 0.670499 0.660275 C\n0.500000 0.657824 0.666630 C\n0.250318 0.006848 0.998896 C\n0.749682 0.006848 0.998896 C\n0.250336 0.328909 0.336877 C\n0.749664 0.328909 0.336877 C\n0.779361 0.925007 0.179961 O\n0.220639 0.925007 0.179961 O\n0.000000 0.857140 0.586480 O\n0.500000 0.838947 0.597052 O\n0.000000 0.603463 0.544464 O\n0.500000 0.583295 0.555275 O\n0.742646 0.906656 0.917142 O\n0.257354 0.906656 0.917142 O\n0.000000 0.561112 0.840457 O\n0.500000 0.544317 0.849169 O\n0.273594 0.189441 0.901192 O\n0.726406 0.189441 0.901192 O\n0.256280 0.507980 0.224976 O\n0.743720 0.507980 0.224976 O\n0.224117 0.217345 0.266817 O\n0.775883 0.217345 0.266817 O\n0.271204 0.256692 0.518361 O\n0.728796 0.256692 0.518361 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.3508718862775417,
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"volume": 374.2482780011034,
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"formula_full": "Li2 Cu6 C6 O18",
"formula_reduced": "LiCu3(CO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -219.69475208,
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{
"id": "mp-636827",
"created_at": "2022-09-04T14:47:05.309525Z",
"structure_string": "Ti2 O4\n1.0\n3.132702 0.000000 0.000000\n0.000000 5.744685 0.000000\n0.000000 0.000000 10.517169\nTi O\n2 4\ndirect\n0.000000 0.500000 0.002121 Ti\n0.500000 0.000000 0.939850 Ti\n0.500000 0.730543 0.038414 O\n0.000000 0.000000 0.853127 O\n0.000000 0.500000 0.847324 O\n0.500000 0.269457 0.038414 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 1.401379572198959,
"density_atomic": 0.03170057162723152,
"volume": 189.27103493761172,
"volume_molar": 18.996946903086258,
"formula_full": "Ti2 O4",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -54.77970063000001,
"energy_per_atom": -9.129950105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.03170063,
"band_gap": 2.7867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.868000Z",
"spacegroup": 25
}
]
}