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{
"id": "mp-5711",
"created_at": "2022-09-04T14:41:23.577918Z",
"structure_string": "Pr14 Al14 Co12\n1.0\n13.960131 0.000000 0.000000\n0.000000 13.960131 0.000000\n0.000000 0.000000 4.183631\nPr Al Co\n14 14 12\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Pr\n0.868283 0.368283 0.500000 Pr\n0.368283 0.131717 0.500000 Pr\n0.631717 0.868283 0.500000 Pr\n0.131717 0.631717 0.500000 Pr\n0.047552 0.261649 0.000000 Pr\n0.261649 0.952448 0.000000 Pr\n0.738351 0.047552 0.000000 Pr\n0.952448 0.738351 0.000000 Pr\n0.452448 0.761649 0.000000 Pr\n0.547552 0.238351 0.000000 Pr\n0.761649 0.547552 0.000000 Pr\n0.238351 0.452448 0.000000 Pr\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.714572 0.214572 0.500000 Al\n0.214572 0.285428 0.500000 Al\n0.785428 0.714572 0.500000 Al\n0.285428 0.785428 0.500000 Al\n0.139609 0.099231 0.500000 Al\n0.099231 0.860391 0.500000 Al\n0.900769 0.139609 0.500000 Al\n0.860391 0.900769 0.500000 Al\n0.360391 0.599231 0.500000 Al\n0.639609 0.400769 0.500000 Al\n0.599231 0.639609 0.500000 Al\n0.400769 0.360391 0.500000 Al\n0.572847 0.072847 0.500000 Co\n0.072847 0.427153 0.500000 Co\n0.927153 0.572847 0.500000 Co\n0.427153 0.927153 0.500000 Co\n0.334224 0.288870 0.000000 Co\n0.288870 0.665776 0.000000 Co\n0.711130 0.334224 0.000000 Co\n0.665776 0.711130 0.000000 Co\n0.165776 0.788870 0.000000 Co\n0.834224 0.211130 0.000000 Co\n0.788870 0.834224 0.000000 Co\n0.211130 0.165776 0.000000 Co\n",
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"formula_full": "Pr14 Al14 Co12",
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"updated_at": "2021-11-28T01:35:22.563000Z",
"spacegroup": 127
},
{
"id": "mp-1174175",
"created_at": "2022-09-04T14:41:23.578019Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n1.538626 9.775876 0.000000\n-1.538626 9.775876 0.000000\n0.000000 0.178656 5.033148\nLi Mn Co O\n4 3 1 8\ndirect\n0.376145 0.376145 0.873289 Li\n0.623855 0.623855 0.126711 Li\n0.874874 0.874874 0.374453 Li\n0.125126 0.125126 0.625547 Li\n0.249804 0.249804 0.249656 Mn\n0.500000 0.500000 0.500000 Mn\n0.750196 0.750196 0.750344 Mn\n0.000000 0.000000 0.000000 Co\n0.556153 0.556153 0.807992 O\n0.807858 0.807858 0.053117 O\n0.057510 0.057510 0.301836 O\n0.307932 0.307932 0.552016 O\n0.192142 0.192142 0.946883 O\n0.443847 0.443847 0.192008 O\n0.692068 0.692068 0.447984 O\n0.942490 0.942490 0.698164 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1620750069453285,
"density_atomic": 0.10567239116192087,
"volume": 151.4113556442888,
"volume_molar": 5.698878102202048,
"formula_full": "Li4 Mn3 Co1 O8",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -113.75111078,
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"updated_at": "2021-11-28T01:35:29.921000Z",
"spacegroup": 12
},
{
"id": "mp-1234726",
"created_at": "2022-09-04T14:41:23.584052Z",
"structure_string": "Mg1 Fe8 O8 F8\n1.0\n5.371677 -0.144666 0.101939\n-0.145379 5.315758 0.042493\n0.264908 0.112265 11.578909\nMg Fe O F\n1 8 8 8\ndirect\n0.491553 0.064146 0.846971 Mg\n0.945188 0.918022 0.008190 Fe\n0.097563 0.061304 0.248275 Fe\n0.942730 0.890311 0.493934 Fe\n0.055918 0.042189 0.735015 Fe\n0.623146 0.411532 0.127712 Fe\n0.411984 0.563335 0.624847 Fe\n0.399038 0.566286 0.893486 Fe\n0.431742 0.568321 0.368424 Fe\n0.181563 0.812022 0.365612 O\n0.143801 0.779047 0.618624 O\n0.179004 0.851387 0.884179 O\n0.362355 0.318988 0.246165 O\n0.344277 0.327627 0.754124 O\n0.676265 0.670947 0.005820 O\n0.641493 0.677162 0.496135 O\n0.879374 0.175250 0.123557 O\n0.172044 0.803996 0.126999 F\n0.410225 0.242016 0.001984 F\n0.289883 0.339234 0.496354 F\n0.703759 0.668229 0.249158 F\n0.606385 0.780966 0.750348 F\n0.856880 0.150149 0.370037 F\n0.837910 0.151203 0.603215 F\n0.829811 0.166331 0.878543 F\n",
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"F"
],
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"formula_anonymous": "AB8C8D8",
"energy": -176.20483843,
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},
{
"id": "mp-1224418",
"created_at": "2022-09-04T14:41:23.585184Z",
"structure_string": "Hf2 Se3 S3\n1.0\n3.691763 0.000000 0.000000\n0.000000 5.386493 0.000000\n0.000000 1.117522 9.498110\nHf Se S\n2 3 3\ndirect\n0.500000 0.720497 0.655274 Hf\n0.000000 0.280882 0.342034 Hf\n0.000000 0.472759 0.832761 Se\n0.500000 0.240358 0.553387 Se\n0.000000 0.761155 0.443331 Se\n0.500000 0.121493 0.181039 S\n0.000000 0.893212 0.808319 S\n0.500000 0.509645 0.183855 S\n",
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"density_atomic": 0.04235579906833465,
"volume": 188.87614390400745,
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"formula_full": "Hf2 Se3 S3",
"formula_reduced": "Hf2(SeS)3",
"formula_anonymous": "A2B3C3",
"energy": -54.3411009,
"energy_per_atom": -6.7926376125,
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"updated_at": "2021-11-28T01:35:22.394000Z",
"spacegroup": 6
},
{
"id": "mp-1214372",
"created_at": "2022-09-04T14:41:23.590636Z",
"structure_string": "Ba4 Os4 O8\n1.0\n-3.259051 3.259051 6.469217\n3.259051 -3.259051 6.469217\n3.259051 3.259051 -6.469217\nBa Os O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Ba\n0.375000 0.625000 0.750000 Ba\n0.375000 0.625000 0.250000 Ba\n0.375000 0.125000 0.750000 Ba\n0.375000 0.125000 0.250000 Os\n0.875000 0.125000 0.750000 Os\n0.875000 0.125000 0.250000 Os\n0.875000 0.625000 0.750000 Os\n0.162730 0.347018 0.184288 O\n0.162730 0.978442 0.815712 O\n0.097018 0.412730 0.684288 O\n0.587270 0.902982 0.315712 O\n0.728442 0.412730 0.315712 O\n0.587270 0.271558 0.684288 O\n0.652982 0.837270 0.815712 O\n0.021558 0.837270 0.184288 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 8.68923141632983,
"density_atomic": 0.05821380125525524,
"volume": 274.84891305832053,
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"formula_full": "Ba4 Os4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 141
},
{
"id": "mp-1202913",
"created_at": "2022-09-04T14:41:23.595725Z",
"structure_string": "Ga4 H60 N20 Cl12\n1.0\n6.916638 0.000000 0.000000\n0.000000 10.796419 0.000000\n0.000000 0.000000 13.801017\nGa H N Cl\n4 60 20 12\ndirect\n0.820116 0.750000 0.103690 Ga\n0.679884 0.750000 0.603690 Ga\n0.179884 0.250000 0.896310 Ga\n0.320116 0.250000 0.396310 Ga\n0.997158 0.750000 0.273479 H\n0.502842 0.750000 0.773479 H\n0.002842 0.250000 0.726521 H\n0.497158 0.250000 0.226521 H\n0.132731 0.672465 0.194576 H\n0.367269 0.827535 0.694576 H\n0.867269 0.172465 0.805424 H\n0.632731 0.327535 0.305424 H\n0.867269 0.327535 0.805424 H\n0.632731 0.172465 0.305424 H\n0.132731 0.827535 0.194576 H\n0.367269 0.672465 0.694576 H\n0.452674 0.750000 0.038051 H\n0.047326 0.750000 0.538051 H\n0.547326 0.250000 0.961949 H\n0.952674 0.250000 0.461949 H\n0.596962 0.672811 0.963487 H\n0.903038 0.827189 0.463487 H\n0.403038 0.172811 0.036513 H\n0.096962 0.327189 0.536513 H\n0.403038 0.327189 0.036513 H\n0.096962 0.172811 0.536513 H\n0.596962 0.827189 0.963487 H\n0.903038 0.672811 0.463487 H\n0.667171 0.750000 0.287332 H\n0.832829 0.750000 0.787332 H\n0.332829 0.250000 0.712668 H\n0.167171 0.250000 0.212668 H\n0.526162 0.672712 0.212506 H\n0.973838 0.827288 0.712506 H\n0.473838 0.172712 0.787494 H\n0.026162 0.327288 0.287494 H\n0.473838 0.327288 0.787494 H\n0.026162 0.172712 0.287494 H\n0.526162 0.827288 0.212506 H\n0.973838 0.672712 0.712506 H\n0.782362 0.521370 0.035637 H\n0.717638 0.978630 0.535637 H\n0.217638 0.021370 0.964363 H\n0.282362 0.478630 0.464363 H\n0.217638 0.478630 0.964363 H\n0.282362 0.021370 0.464363 H\n0.782362 0.978630 0.035637 H\n0.717638 0.521370 0.535637 H\n0.959600 0.523538 0.116140 H\n0.540400 0.976462 0.616140 H\n0.040400 0.023538 0.883860 H\n0.459600 0.476462 0.383860 H\n0.040400 0.476462 0.883860 H\n0.459600 0.023538 0.383860 H\n0.959600 0.976462 0.116140 H\n0.540400 0.523538 0.616140 H\n0.731427 0.518746 0.152914 H\n0.768573 0.981254 0.652914 H\n0.268573 0.018746 0.847086 H\n0.231427 0.481254 0.347086 H\n0.268573 0.481254 0.847086 H\n0.231427 0.018746 0.347086 H\n0.731427 0.981254 0.152914 H\n0.768573 0.518746 0.652914 H\n0.047234 0.750000 0.203879 N\n0.452766 0.750000 0.703879 N\n0.952766 0.250000 0.796121 N\n0.547234 0.250000 0.296121 N\n0.587651 0.750000 0.007237 N\n0.912349 0.750000 0.507237 N\n0.412349 0.250000 0.992763 N\n0.087651 0.250000 0.492763 N\n0.613342 0.750000 0.218244 N\n0.886658 0.750000 0.718244 N\n0.386658 0.250000 0.781756 N\n0.113342 0.250000 0.281756 N\n0.823218 0.556149 0.102121 N\n0.676782 0.943851 0.602121 N\n0.176782 0.056149 0.897879 N\n0.323218 0.443851 0.397879 N\n0.176782 0.443851 0.897879 N\n0.323218 0.056149 0.397879 N\n0.823218 0.943851 0.102121 N\n0.676782 0.556149 0.602121 N\n0.048264 0.750000 0.973382 Cl\n0.451736 0.750000 0.473382 Cl\n0.951736 0.250000 0.026618 Cl\n0.548264 0.250000 0.526618 Cl\n0.835059 0.501263 0.352465 Cl\n0.664941 0.998737 0.852465 Cl\n0.164941 0.001263 0.647535 Cl\n0.335059 0.498737 0.147535 Cl\n0.164941 0.498737 0.647535 Cl\n0.335059 0.001263 0.147535 Cl\n0.835059 0.998737 0.352465 Cl\n0.664941 0.501263 0.852465 Cl\n",
"nsites": 96,
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"elements": [
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"volume": 1030.5898668822356,
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"formula_full": "Ga4 H60 N20 Cl12",
"formula_reduced": "GaH15N5Cl3",
"formula_anonymous": "AB3C5D15",
"energy": -473.5952501800001,
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"updated_at": "2021-11-28T01:35:17.757000Z",
"spacegroup": 62
},
{
"id": "mp-752754",
"created_at": "2022-09-04T14:41:23.603238Z",
"structure_string": "Hf8 N8 O4\n1.0\n3.092002 0.000000 0.000000\n0.000000 5.884800 0.000000\n0.000000 0.000000 12.226198\nHf N O\n8 8 4\ndirect\n0.250000 0.145542 0.206365 Hf\n0.750000 0.255152 0.455946 Hf\n0.250000 0.244848 0.955946 Hf\n0.750000 0.354458 0.706365 Hf\n0.250000 0.645542 0.293635 Hf\n0.750000 0.755152 0.044054 Hf\n0.250000 0.744848 0.544054 Hf\n0.750000 0.854458 0.793635 Hf\n0.750000 0.136469 0.067529 N\n0.250000 0.147327 0.780788 N\n0.750000 0.352673 0.280788 N\n0.250000 0.363531 0.567529 N\n0.750000 0.636469 0.432471 N\n0.250000 0.647327 0.719212 N\n0.750000 0.852673 0.219212 N\n0.250000 0.863531 0.932471 N\n0.250000 0.029726 0.398854 O\n0.750000 0.470274 0.898854 O\n0.250000 0.529726 0.101146 O\n0.750000 0.970274 0.601146 O\n",
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{
"id": "mp-25423",
"created_at": "2022-09-04T14:41:23.609805Z",
"structure_string": "Li4 V4 P4 O16 F4\n1.0\n-1.304170 4.903024 -1.823933\n-5.023349 0.002797 8.950949\n3.717391 4.907432 4.154602\nLi V P O F\n4 4 4 16 4\ndirect\n0.019199 0.634947 0.552634 Li\n0.519208 0.134993 0.052614 Li\n0.980793 0.365050 0.447360 Li\n0.480797 0.865008 0.947375 Li\n0.499979 0.500046 0.500004 V\n0.000003 0.000001 0.500006 V\n0.000065 0.999974 0.000076 V\n0.499995 0.499992 0.000001 V\n0.520470 0.161260 0.601578 P\n0.020432 0.661205 0.101631 P\n0.479526 0.838751 0.398414 P\n0.979562 0.338782 0.898363 P\n0.811906 0.153371 0.503029 O\n0.312006 0.653433 0.003025 O\n0.188092 0.846622 0.496963 O\n0.687987 0.346569 0.996968 O\n0.434987 0.683872 0.402644 O\n0.935132 0.183939 0.902659 O\n0.565005 0.316135 0.597344 O\n0.064873 0.816052 0.097344 O\n0.660500 0.874574 0.514446 O\n0.160476 0.374488 0.014433 O\n0.339492 0.125421 0.485545 O\n0.839523 0.625514 0.985560 O\n0.399510 0.065160 0.823343 O\n0.899286 0.565148 0.323448 O\n0.600489 0.934835 0.176658 O\n0.100708 0.434858 0.676543 O\n0.138643 0.065147 0.197351 F\n0.638653 0.565114 0.697552 F\n0.861360 0.934854 0.802653 F\n0.361345 0.434890 0.302440 F\n",
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{
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"elements": [
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"density": 2.3206705266755283,
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"volume": 151.6785263687899,
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"formula_full": "Na4 C2 O6",
"formula_reduced": "Na2CO3",
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},
{
"id": "mp-1181787",
"created_at": "2022-09-04T14:41:23.613434Z",
"structure_string": "Fe4 C8 Cl4 O18\n1.0\n0.000000 7.313743 11.367465\n4.617565 0.000000 11.367465\n4.617565 7.313743 0.000000\nFe C Cl O\n4 8 4 18\ndirect\n0.927716 0.189392 0.925363 Fe\n0.957529 0.925363 0.189392 Fe\n0.324637 0.292471 0.322284 Fe\n0.060608 0.322284 0.292471 Fe\n0.066823 0.155861 0.559447 C\n0.217869 0.559447 0.155861 C\n0.690553 0.032131 0.183177 C\n0.094139 0.183177 0.032131 C\n0.936237 0.349071 0.652037 C\n0.062655 0.652037 0.349071 C\n0.597963 0.187345 0.313763 C\n0.900929 0.313763 0.187345 C\n0.681053 0.312410 0.959461 Cl\n0.047076 0.959461 0.312410 Cl\n0.290539 0.202924 0.568947 Cl\n0.937590 0.568947 0.202924 Cl\n0.858259 0.395101 0.822487 O\n0.924153 0.822487 0.395101 O\n0.427513 0.325847 0.391741 O\n0.854899 0.391741 0.325847 O\n0.148357 0.108265 0.388001 O\n0.355377 0.388001 0.108265 O\n0.861999 0.894623 0.101643 O\n0.141735 0.101643 0.894623 O\n0.912289 0.451086 0.550576 O\n0.086049 0.550576 0.451086 O\n0.699424 0.163951 0.337711 O\n0.798914 0.337711 0.163951 O\n0.081639 0.058727 0.661467 O\n0.198167 0.661467 0.058727 O\n0.588533 0.051833 0.168361 O\n0.191273 0.168361 0.051833 O\n0.011254 0.988746 0.988746 O\n0.261254 0.238746 0.238746 O\n",
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"formula_full": "Fe4 C8 Cl4 O18",
"formula_reduced": "Fe2C4Cl2O9",
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"updated_at": "2021-11-28T01:35:21.492000Z",
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},
{
"id": "mp-772665",
"created_at": "2022-09-04T14:41:23.617286Z",
"structure_string": "Be4 Cr4 O16\n1.0\n5.279256 0.000000 0.000000\n0.000000 8.516963 0.000000\n0.000000 4.143514 7.601067\nBe Cr O\n4 4 16\ndirect\n0.915440 0.795134 0.787923 Be\n0.415440 0.204866 0.712077 Be\n0.584560 0.795134 0.287923 Be\n0.084560 0.204866 0.212077 Be\n0.904190 0.277261 0.830321 Cr\n0.404190 0.722739 0.669679 Cr\n0.595810 0.277261 0.330321 Cr\n0.095810 0.722739 0.169679 Cr\n0.985098 0.257893 0.026172 O\n0.372637 0.516874 0.809787 O\n0.626669 0.169635 0.850232 O\n0.631764 0.815006 0.739144 O\n0.872637 0.483126 0.690213 O\n0.131764 0.184994 0.760856 O\n0.126669 0.830365 0.649768 O\n0.485098 0.742107 0.473828 O\n0.514902 0.257893 0.526172 O\n0.873331 0.169635 0.350232 O\n0.868236 0.815006 0.239144 O\n0.127363 0.516874 0.309787 O\n0.368236 0.184994 0.260856 O\n0.373331 0.830365 0.149768 O\n0.627363 0.483126 0.190213 O\n0.014902 0.742107 0.973828 O\n",
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],
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"density": 2.42944736362798,
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"volume": 341.76850871270966,
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"formula_full": "Be4 Cr4 O16",
"formula_reduced": "BeCrO4",
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"updated_at": "2021-11-28T01:35:18.392000Z",
"spacegroup": 14
},
{
"id": "mp-1097507",
"created_at": "2022-09-04T14:41:23.619942Z",
"structure_string": "Hf1 Mg1 Cu2\n1.0\n-5.141201 5.171511 7.536225\n5.141201 -5.171511 7.536225\n5.141201 5.171511 -7.536225\nHf Mg Cu\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Mg\n0.748821 0.000000 0.748821 Cu\n0.251179 0.000000 0.251179 Cu\n",
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"formula_full": "Hf1 Mg1 Cu2",
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]
}