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{
"id": "mp-1517811",
"created_at": "2022-09-04T14:40:28.864241Z",
"structure_string": "K1 La1 Ce1 Ni1 O6\n1.0\n0.000000 -4.053644 -4.053644\n4.053644 0.000000 -4.053644\n4.053644 -4.053644 0.000000\nK La Ce Ni O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ni\n0.731398 0.268602 0.268602 O\n0.268602 0.731398 0.731398 O\n0.731398 0.268602 0.731398 O\n0.268602 0.731398 0.268602 O\n0.731398 0.731398 0.268602 O\n0.268602 0.268602 0.731398 O\n",
"nsites": 10,
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"density": 5.893435627525884,
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"volume": 133.21919703006023,
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"formula_full": "K1 La1 Ce1 Ni1 O6",
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"updated_at": "2021-11-28T01:34:58.330000Z",
"spacegroup": 216
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{
"id": "mp-849362",
"created_at": "2022-09-04T14:40:28.882601Z",
"structure_string": "Na28 Co4 O18\n1.0\n6.659657 0.000277 0.000093\n-3.329463 5.768040 9.382298\n3.329715 -5.766854 9.381666\nNa Co O\n28 4 18\ndirect\n0.999988 0.625473 0.625479 Na\n0.999988 0.125473 0.125479 Na\n0.000000 0.874521 0.874526 Na\n0.000000 0.374521 0.374526 Na\n0.036429 0.791699 0.116036 Na\n0.036429 0.291699 0.616036 Na\n0.324339 0.634261 0.273473 Na\n0.324339 0.134261 0.773473 Na\n0.639222 0.935655 0.972074 Na\n0.639222 0.435655 0.472074 Na\n0.360757 0.064338 0.027952 Na\n0.360757 0.564338 0.527952 Na\n0.675589 0.365761 0.726535 Na\n0.675589 0.865761 0.226535 Na\n0.963603 0.208338 0.883954 Na\n0.963603 0.708338 0.383954 Na\n0.312320 0.764028 0.829147 Na\n0.312320 0.264028 0.329147 Na\n0.065104 0.485315 0.107867 Na\n0.065104 0.985315 0.607867 Na\n0.377433 0.359580 0.047206 Na\n0.377433 0.859580 0.547206 Na\n0.622557 0.640422 0.952767 Na\n0.622557 0.140422 0.452767 Na\n0.934929 0.514674 0.892114 Na\n0.934929 0.014674 0.392114 Na\n0.687630 0.235929 0.170856 Na\n0.687630 0.735929 0.670856 Na\n0.333328 0.964274 0.297604 Co\n0.666649 0.035724 0.702402 Co\n0.333328 0.464274 0.797604 Co\n0.666649 0.535724 0.202402 Co\n0.999991 0.000001 0.999998 O\n0.999991 0.500001 0.499998 O\n0.333315 0.355643 0.688974 O\n0.333315 0.855643 0.188974 O\n0.666663 0.644373 0.311027 O\n0.666663 0.144373 0.811027 O\n0.304452 0.638814 0.697414 O\n0.304452 0.138814 0.197414 O\n0.058607 0.349642 0.986584 O\n0.058607 0.849642 0.486584 O\n0.363044 0.484110 0.179658 O\n0.363044 0.984110 0.679658 O\n0.636927 0.515887 0.820346 O\n0.636927 0.015887 0.320346 O\n0.941400 0.650362 0.013416 O\n0.941400 0.150362 0.513416 O\n0.695525 0.361175 0.302589 O\n0.695525 0.861175 0.802589 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 2.6897474762015046,
"density_atomic": 0.0693744435596661,
"volume": 720.7265014961463,
"volume_molar": 8.680632882944288,
"formula_full": "Na28 Co4 O18",
"formula_reduced": "Na14Co2O9",
"formula_anonymous": "A2B9C14",
"energy": -227.23522314,
"energy_per_atom": -4.5447044627999995,
"energy_above_hull": null,
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"energy_uncorrected": -208.31722314000004,
"band_gap": 0.8922999999999999,
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"is_magnetic": true,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.180000Z",
"spacegroup": 147
},
{
"id": "mp-1226015",
"created_at": "2022-09-04T14:40:43.158047Z",
"structure_string": "Co2 Ni2 Ge2\n1.0\n1.997058 -3.459005 0.000000\n1.997058 3.459005 0.000000\n0.000000 0.000000 5.082338\nCo Ni Ge\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.750000 Ni\n0.666667 0.333333 0.250000 Ni\n0.333333 0.666667 0.250000 Ge\n0.666667 0.333333 0.750000 Ge\n",
"nsites": 6,
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"elements": [
"Co",
"Ni",
"Ge"
],
"chemical_system": "Co-Ge-Ni",
"density": 8.999248230182008,
"density_atomic": 0.08545074283018331,
"volume": 70.21589048001408,
"volume_molar": 7.047499600989813,
"formula_full": "Co2 Ni2 Ge2",
"formula_reduced": "CoNiGe",
"formula_anonymous": "ABC",
"energy": -36.12627704,
"energy_per_atom": -6.021046173333333,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:05.890000Z",
"spacegroup": 194
},
{
"id": "mp-1284602",
"created_at": "2022-09-04T14:40:25.717918Z",
"structure_string": "Sr6 Nb2 Co2 O14\n1.0\n-3.973105 -3.973014 -0.000174\n-1.986412 1.986670 10.720358\n-3.972451 3.972304 0.000285\nSr Nb Co O\n6 2 2 14\ndirect\n0.999992 0.383519 0.308299 Sr\n0.499980 0.383546 0.808318 Sr\n0.500001 0.634518 0.182677 Sr\n0.999966 0.634484 0.682666 Sr\n0.499996 0.961898 0.019071 Sr\n0.999998 0.962163 0.518906 Sr\n0.499968 0.195017 0.402507 Nb\n0.999985 0.195012 0.902519 Nb\n0.000004 0.788551 0.105692 Co\n0.499979 0.788592 0.605703 Co\n0.500023 0.015946 0.491897 O\n0.999985 0.015927 0.991944 O\n0.000034 0.603023 0.198631 O\n0.500025 0.603064 0.698629 O\n0.500022 0.391131 0.304225 O\n0.000014 0.391112 0.804237 O\n0.763281 0.807870 0.859699 O\n0.236726 0.807872 0.332486 O\n0.736501 0.807779 0.359527 O\n0.263524 0.807799 0.832696 O\n0.749784 0.205304 0.647458 O\n0.250109 0.205304 0.147361 O\n0.750271 0.205298 0.147515 O\n0.249831 0.205268 0.647336 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Nb",
"Co",
"O"
],
"chemical_system": "Co-Nb-O-Sr",
"density": 5.169273437775274,
"density_atomic": 0.07092545807140158,
"volume": 338.3834331508848,
"volume_molar": 8.490802772027827,
"formula_full": "Sr6 Nb2 Co2 O14",
"formula_reduced": "Sr3NbCoO7",
"formula_anonymous": "ABC3D7",
"energy": -181.87962607,
"energy_per_atom": -7.578317752916667,
"energy_above_hull": null,
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"energy_uncorrected": -168.98562607,
"band_gap": 0.5832000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.619000Z",
"spacegroup": 41
},
{
"id": "mp-554433",
"created_at": "2022-09-04T14:40:25.737929Z",
"structure_string": "K8 Al8 Si16 O48\n1.0\n-6.582433 6.582433 7.008304\n6.582433 -6.582433 7.008304\n6.582433 6.582433 -7.008304\nK Al Si O\n8 8 16 48\ndirect\n0.131975 0.369695 0.978376 K\n0.630305 0.608681 0.762280 K\n0.119695 0.641319 0.737720 K\n0.903599 0.381975 0.262280 K\n0.391319 0.153599 0.021624 K\n0.358681 0.096401 0.478376 K\n0.618025 0.880305 0.521624 K\n0.846401 0.868025 0.237720 K\n0.577963 0.886004 0.970013 Al\n0.113996 0.084009 0.691958 Al\n0.357950 0.827963 0.191958 Al\n0.392050 0.422037 0.308042 Al\n0.915991 0.607950 0.029987 Al\n0.834009 0.642050 0.470013 Al\n0.172037 0.363996 0.529987 Al\n0.636004 0.165991 0.808042 Al\n0.321597 0.606861 0.507470 Si\n0.564127 0.571597 0.214736 Si\n0.650609 0.435873 0.007470 Si\n0.097941 0.188924 0.200964 Si\n0.428403 0.643139 0.992530 Si\n0.099391 0.814127 0.492530 Si\n0.987960 0.896977 0.799036 Si\n0.762040 0.353023 0.700964 Si\n0.103023 0.902059 0.090983 Si\n0.811076 0.012040 0.909017 Si\n0.185873 0.678403 0.285264 Si\n0.938924 0.237960 0.590983 Si\n0.652059 0.061076 0.299036 Si\n0.356861 0.349391 0.785264 Si\n0.646977 0.347941 0.409017 Si\n0.393139 0.900609 0.714736 Si\n0.419794 0.497931 0.207641 O\n0.735455 0.079203 0.828021 O\n0.892076 0.328824 0.692957 O\n0.158786 0.801677 0.381636 O\n0.222851 0.841214 0.642891 O\n0.829203 0.501182 0.843748 O\n0.251182 0.907434 0.171979 O\n0.330206 0.752069 0.292359 O\n0.198323 0.579959 0.357109 O\n0.421555 0.543133 0.474218 O\n0.962153 0.669794 0.421864 O\n0.920797 0.748818 0.656252 O\n0.459710 0.037847 0.707641 O\n0.290290 0.212153 0.792359 O\n0.092566 0.264545 0.343748 O\n0.973626 0.780778 0.069245 O\n0.671176 0.364133 0.563252 O\n0.219222 0.288467 0.192848 O\n0.857924 0.921176 0.807043 O\n0.502069 0.709710 0.921864 O\n0.014545 0.170797 0.671979 O\n0.498818 0.342566 0.328021 O\n0.052663 0.578445 0.121578 O\n0.527149 0.408786 0.857109 O\n0.800882 0.107924 0.436748 O\n0.247931 0.540290 0.578136 O\n0.657434 0.985455 0.156252 O\n0.551677 0.670041 0.142891 O\n0.095619 0.026374 0.807152 O\n0.591214 0.448323 0.118364 O\n0.420041 0.777149 0.618364 O\n0.456867 0.931085 0.878422 O\n0.776374 0.469222 0.430755 O\n0.329959 0.472851 0.881636 O\n0.038467 0.345619 0.569245 O\n0.114133 0.050882 0.192957 O\n0.328445 0.706867 0.025782 O\n0.697337 0.671555 0.378422 O\n0.787847 0.580206 0.078136 O\n0.635867 0.199118 0.307043 O\n0.078824 0.885867 0.936748 O\n0.949118 0.142076 0.063252 O\n0.654381 0.223626 0.692848 O\n0.711533 0.904381 0.930755 O\n0.293133 0.318915 0.621578 O\n0.530778 0.961533 0.307152 O\n0.068915 0.947337 0.525782 O\n0.681085 0.302663 0.974218 O\n",
"nsites": 80,
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"elements": [
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"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.3869428668683805,
"density_atomic": 0.06586340348467001,
"volume": 1214.6350745239022,
"volume_molar": 9.143379238520035,
"formula_full": "K8 Al8 Si16 O48",
"formula_reduced": "KAl(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -620.9774508,
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"updated_at": "2021-11-28T01:35:02.342000Z",
"spacegroup": 88
},
{
"id": "mp-1110766",
"created_at": "2022-09-04T14:40:25.738866Z",
"structure_string": "Rb3 Sb1 I6\n1.0\n0.000000 6.496213 6.496213\n6.496213 0.000000 6.496213\n6.496213 6.496213 0.000000\nRb Sb I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.767287 0.232713 0.232713 I\n0.232713 0.232713 0.767287 I\n0.232713 0.767287 0.767287 I\n0.232713 0.767287 0.232713 I\n0.767287 0.232713 0.767287 I\n0.767287 0.767287 0.232713 I\n",
"nsites": 10,
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"density": 3.4513344502974848,
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"volume": 548.2905547047695,
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"formula_full": "Rb3 Sb1 I6",
"formula_reduced": "Rb3SbI6",
"formula_anonymous": "AB3C6",
"energy": -28.24738948,
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"updated_at": "2021-11-28T01:34:56.233000Z",
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{
"id": "mp-1208891",
"created_at": "2022-09-04T14:40:25.764658Z",
"structure_string": "Sm4 Si10 Pt6\n1.0\n-3.046280 4.997198 5.771141\n3.046280 -4.997198 5.771141\n3.046280 4.997198 -5.771141\nSm Si Pt\n4 10 6\ndirect\n0.638962 0.369374 0.269588 Sm\n0.361038 0.630626 0.730412 Sm\n0.099786 0.869374 0.230412 Sm\n0.900214 0.130626 0.769588 Sm\n0.272318 0.522318 0.250000 Si\n0.727682 0.477682 0.750000 Si\n0.727682 0.977682 0.250000 Si\n0.272318 0.022318 0.750000 Si\n0.460447 0.111465 0.348982 Si\n0.539553 0.888535 0.651018 Si\n0.762483 0.611465 0.151018 Si\n0.237517 0.388535 0.848982 Si\n0.000000 0.250000 0.250000 Si\n0.000000 0.750000 0.750000 Si\n0.247365 0.136755 0.110610 Pt\n0.752635 0.863245 0.889390 Pt\n0.026145 0.636755 0.389390 Pt\n0.973855 0.363245 0.610610 Pt\n0.500000 0.250000 0.750000 Pt\n0.500000 0.750000 0.250000 Pt\n",
"nsites": 20,
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"elements": [
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"Si",
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"density": 9.700128150345227,
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"volume": 351.4131857377674,
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"formula_full": "Sm4 Si10 Pt6",
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"spacegroup": 72
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{
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