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{
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"results": [
{
"id": "mp-1233567",
"created_at": "2022-09-04T14:46:42.179235Z",
"structure_string": "Ba2 Mg1 Al2 Fe8 O14\n1.0\n6.093053 -0.002697 0.179151\n-3.049563 5.400235 -0.329656\n0.304315 -0.456225 10.283799\nBa Mg Al Fe O\n2 1 2 8 14\ndirect\n0.628292 0.273521 0.550170 Ba\n0.285648 0.671969 0.963612 Ba\n0.898657 0.699069 0.365744 Mg\n0.652141 0.338020 0.880978 Al\n0.381420 0.689731 0.391077 Al\n0.848846 0.188724 0.181467 Fe\n0.610717 0.788051 0.677790 Fe\n0.143690 0.290952 0.707867 Fe\n0.655729 0.645205 0.146803 Fe\n0.367535 0.117926 0.192650 Fe\n0.145292 0.765564 0.663737 Fe\n0.077220 0.181396 0.421214 Fe\n0.013800 0.019807 0.943009 Fe\n0.820469 0.214881 0.997647 O\n0.711706 0.883353 0.479226 O\n0.276864 0.489828 0.542094 O\n0.826097 0.658789 0.983840 O\n0.371151 0.242695 0.016701 O\n0.217138 0.875392 0.476937 O\n0.968161 0.952190 0.747520 O\n0.993823 0.963128 0.243985 O\n0.518474 0.467720 0.310985 O\n0.940268 0.456644 0.759566 O\n0.482890 0.004816 0.774047 O\n0.480968 0.867752 0.231144 O\n0.493868 0.459759 0.773675 O\n0.022474 0.449372 0.325764 O\n",
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"formula_full": "Ba2 Mg1 Al2 Fe8 O14",
"formula_reduced": "Ba2MgAl2(Fe4O7)2",
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"updated_at": "2021-11-28T01:37:45.636000Z",
"spacegroup": 1
},
{
"id": "mp-1218521",
"created_at": "2022-09-04T14:46:42.271797Z",
"structure_string": "Sr3 Ta1 Fe1 O7\n1.0\n-1.995028 1.995028 10.651439\n1.995028 -1.995028 10.651439\n1.995028 1.995028 -10.651439\nSr Ta Fe O\n3 1 1 7\ndirect\n0.481739 0.481739 0.000000 Sr\n0.691379 0.691379 0.000000 Sr\n0.318377 0.318377 0.000000 Sr\n0.097233 0.097233 0.000000 Ta\n0.895160 0.895160 0.000000 Fe\n0.904581 0.404581 0.500000 O\n0.404581 0.904581 0.500000 O\n0.101598 0.601598 0.500000 O\n0.601598 0.101598 0.500000 O\n0.801911 0.801911 0.000000 O\n0.194281 0.194281 0.000000 O\n0.007562 0.007562 0.000000 O\n",
"nsites": 12,
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"elements": [
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"Ta",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr-Ta",
"density": 5.989421451765018,
"density_atomic": 0.07076442456991594,
"volume": 169.57673397236323,
"volume_molar": 8.510124680022045,
"formula_full": "Sr3 Ta1 Fe1 O7",
"formula_reduced": "Sr3TaFeO7",
"formula_anonymous": "ABC3D7",
"energy": -96.31639437,
"energy_per_atom": -8.0263661975,
"energy_above_hull": null,
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"energy_uncorrected": -89.25139437,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.132000Z",
"spacegroup": 107
},
{
"id": "mp-1211833",
"created_at": "2022-09-04T14:46:55.435375Z",
"structure_string": "K4 Zn2 S4 O28\n1.0\n12.228034 0.000000 0.000000\n0.000000 5.900815 0.000000\n0.000000 1.820198 8.697720\nK Zn S O\n4 2 4 28\ndirect\n0.657139 0.836251 0.867229 K\n0.342861 0.163749 0.132771 K\n0.157139 0.163749 0.632771 K\n0.842861 0.836251 0.367229 K\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.359464 0.758564 0.899899 S\n0.640536 0.241436 0.100101 S\n0.859465 0.241436 0.600101 S\n0.140536 0.758564 0.399899 S\n0.318230 0.533184 0.874451 O\n0.681770 0.466816 0.125549 O\n0.818230 0.466816 0.625549 O\n0.181770 0.533184 0.374451 O\n0.078389 0.731765 0.545700 O\n0.921611 0.268235 0.454300 O\n0.578389 0.268235 0.954300 O\n0.421611 0.731765 0.045700 O\n0.388297 0.309565 0.621782 O\n0.611703 0.690435 0.378218 O\n0.888297 0.690435 0.878218 O\n0.111703 0.309565 0.121782 O\n0.439491 0.860818 0.773058 O\n0.560509 0.139182 0.226942 O\n0.939491 0.139182 0.726942 O\n0.060509 0.860818 0.273058 O\n0.112783 0.391120 0.878765 O\n0.887217 0.608880 0.121235 O\n0.612783 0.608880 0.621235 O\n0.387217 0.391120 0.378765 O\n0.449742 0.854125 0.509499 O\n0.550258 0.145875 0.490501 O\n0.949742 0.145875 0.990501 O\n0.050258 0.854125 0.009499 O\n0.266592 0.921296 0.895916 O\n0.733408 0.078704 0.104084 O\n0.766592 0.078704 0.604084 O\n0.233408 0.921296 0.395916 O\n",
"nsites": 38,
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"elements": [
"K",
"Zn",
"S",
"O"
],
"chemical_system": "K-O-S-Zn",
"density": 2.2846224766035106,
"density_atomic": 0.06054935725710445,
"volume": 627.5871738595762,
"volume_molar": 9.945837631981473,
"formula_full": "K4 Zn2 S4 O28",
"formula_reduced": "K2Zn(SO7)2",
"formula_anonymous": "AB2C2D14",
"energy": -196.43374763,
"energy_per_atom": -5.169309148157895,
"energy_above_hull": null,
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"energy_uncorrected": -177.19774763,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:51.581000Z",
"spacegroup": 14
},
{
"id": "mp-1522861",
"created_at": "2022-09-04T14:46:56.530785Z",
"structure_string": "Sr2 Sm1 Cr1 O6\n1.0\n0.000000 -4.142163 -4.142163\n4.142163 0.000000 -4.142163\n4.142163 -4.142163 0.000000\nSr Sm Cr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Cr\n0.772243 0.227757 0.227757 O\n0.227757 0.772243 0.772243 O\n0.772243 0.227757 0.772243 O\n0.227757 0.772243 0.227757 O\n0.772243 0.772243 0.227757 O\n0.227757 0.227757 0.772243 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Sm",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sm-Sr",
"density": 5.5327667661792965,
"density_atomic": 0.07035394409686829,
"volume": 142.13844196469344,
"volume_molar": 8.559777049184747,
"formula_full": "Sr2 Sm1 Cr1 O6",
"formula_reduced": "Sr2SmCrO6",
"formula_anonymous": "ABC2D6",
"energy": -75.38500495,
"energy_per_atom": -7.538500494999999,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:51.484000Z",
"spacegroup": 225
},
{
"id": "mp-704101",
"created_at": "2022-09-04T14:46:56.835531Z",
"structure_string": "Mn16 C60 S16 O60\n1.0\n15.693284 0.000000 0.000000\n0.000000 9.421961 0.000000\n0.000000 1.899091 18.325886\nMn C S O\n16 60 16 60\ndirect\n0.612112 0.772418 0.882738 Mn\n0.387888 0.227582 0.117262 Mn\n0.112112 0.227582 0.617262 Mn\n0.555033 0.955593 0.258068 Mn\n0.528641 0.269390 0.391085 Mn\n0.141939 0.703757 0.309564 Mn\n0.055033 0.044407 0.241932 Mn\n0.887888 0.772418 0.382738 Mn\n0.358061 0.703757 0.809564 Mn\n0.971359 0.269390 0.891085 Mn\n0.444967 0.044407 0.741932 Mn\n0.471359 0.730610 0.608915 Mn\n0.944967 0.955593 0.758068 Mn\n0.641939 0.296243 0.190436 Mn\n0.858061 0.296243 0.690436 Mn\n0.028641 0.730610 0.108915 Mn\n0.883077 0.441674 0.620887 C\n0.200126 0.788322 0.379695 C\n0.052672 0.886732 0.773694 C\n0.028184 0.431370 0.910845 C\n0.028605 0.228294 0.543419 C\n0.598600 0.572021 0.881192 C\n0.265787 0.604674 0.781574 C\n0.318320 0.224534 0.201154 C\n0.116923 0.558326 0.379113 C\n0.137095 0.647224 0.102604 C\n0.906991 0.783313 0.798998 C\n0.093009 0.216687 0.201002 C\n0.098600 0.427979 0.618808 C\n0.862905 0.352776 0.897396 C\n0.702753 0.739686 0.946972 C\n0.471395 0.228294 0.043419 C\n0.872005 0.971161 0.386654 C\n0.406991 0.216687 0.701002 C\n0.035921 0.799283 0.012235 C\n0.971395 0.771706 0.456581 C\n0.700126 0.211678 0.120305 C\n0.627995 0.971161 0.886654 C\n0.535921 0.200717 0.487765 C\n0.447328 0.886732 0.273694 C\n0.073684 0.097904 0.332808 C\n0.076065 0.174621 0.885230 C\n0.799874 0.211678 0.620305 C\n0.528184 0.568630 0.589155 C\n0.528605 0.771706 0.956581 C\n0.616923 0.441674 0.120887 C\n0.765787 0.395326 0.718426 C\n0.202753 0.260314 0.553028 C\n0.372005 0.028839 0.113346 C\n0.299874 0.788322 0.879695 C\n0.401400 0.427979 0.118808 C\n0.797247 0.739686 0.446972 C\n0.423935 0.174621 0.385230 C\n0.971816 0.568630 0.089155 C\n0.964079 0.200717 0.987765 C\n0.926316 0.902096 0.667192 C\n0.181680 0.224534 0.701154 C\n0.734213 0.395326 0.218426 C\n0.426316 0.097904 0.832808 C\n0.681680 0.775466 0.798846 C\n0.127995 0.028839 0.613346 C\n0.471816 0.431370 0.410845 C\n0.637095 0.352776 0.397396 C\n0.297247 0.260314 0.053028 C\n0.383077 0.558326 0.879113 C\n0.923935 0.825379 0.114770 C\n0.947328 0.113268 0.226306 C\n0.362905 0.647224 0.602604 C\n0.573684 0.902096 0.167192 C\n0.818320 0.775466 0.298846 C\n0.593009 0.783313 0.298998 C\n0.901400 0.572021 0.381192 C\n0.576065 0.825379 0.614770 C\n0.234213 0.604674 0.281574 C\n0.552672 0.113268 0.726306 C\n0.464079 0.799283 0.512235 C\n0.474739 0.646536 0.735543 S\n0.007465 0.816709 0.299070 S\n0.025261 0.646536 0.235543 S\n0.819399 0.092077 0.773806 S\n0.507465 0.183291 0.200930 S\n0.180601 0.907923 0.226194 S\n0.492535 0.816709 0.799070 S\n0.525261 0.353464 0.264457 S\n0.974739 0.353464 0.764457 S\n0.992535 0.183291 0.700930 S\n0.319399 0.907923 0.726194 S\n0.680601 0.092077 0.273806 S\n0.401692 0.943260 0.637372 S\n0.901692 0.056740 0.862628 S\n0.098308 0.943260 0.137372 S\n0.598308 0.056740 0.362628 S\n0.959532 0.154752 0.048538 O\n0.796020 0.401509 0.904262 O\n0.613014 0.670543 0.325596 O\n0.409920 0.132323 0.890291 O\n0.525918 0.227473 0.001521 O\n0.909920 0.867677 0.609709 O\n0.906709 0.449921 0.381989 O\n0.641099 0.883333 0.614454 O\n0.264483 0.837355 0.926744 O\n0.566580 0.469153 0.575829 O\n0.358901 0.116667 0.385546 O\n0.379350 0.840095 0.285235 O\n0.277897 0.225362 0.253305 O\n0.222103 0.225362 0.753305 O\n0.759938 0.719650 0.986217 O\n0.974082 0.227473 0.501521 O\n0.296020 0.598491 0.595738 O\n0.386986 0.329457 0.674404 O\n0.722103 0.774638 0.746695 O\n0.764483 0.162645 0.573256 O\n0.040468 0.845248 0.951462 O\n0.459532 0.845248 0.451462 O\n0.707138 0.460589 0.734858 O\n0.620650 0.159905 0.714765 O\n0.792862 0.460589 0.234858 O\n0.093291 0.550079 0.618011 O\n0.105090 0.467423 0.426083 O\n0.406709 0.550079 0.118011 O\n0.292862 0.539411 0.265142 O\n0.894910 0.532577 0.573917 O\n0.359895 0.910019 0.107069 O\n0.777897 0.774638 0.246695 O\n0.141099 0.116667 0.885546 O\n0.590080 0.867677 0.109709 O\n0.066580 0.530847 0.924171 O\n0.640105 0.089981 0.892931 O\n0.259938 0.280350 0.513783 O\n0.474082 0.772527 0.998479 O\n0.433420 0.530847 0.424171 O\n0.113014 0.329457 0.174404 O\n0.879350 0.159905 0.214765 O\n0.240062 0.280350 0.013783 O\n0.203980 0.598491 0.095738 O\n0.886986 0.670543 0.825596 O\n0.859895 0.089981 0.392931 O\n0.933420 0.469153 0.075829 O\n0.090080 0.132323 0.390291 O\n0.703980 0.401509 0.404262 O\n0.540468 0.154752 0.548538 O\n0.735517 0.162645 0.073256 O\n0.394910 0.467423 0.926083 O\n0.140105 0.910019 0.607069 O\n0.207138 0.539411 0.765142 O\n0.235517 0.837355 0.426744 O\n0.025918 0.772527 0.498479 O\n0.593291 0.449921 0.881989 O\n0.740062 0.719650 0.486217 O\n0.120650 0.840095 0.785235 O\n0.605090 0.532577 0.073917 O\n0.858901 0.883333 0.114454 O\n",
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],
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"volume": 2709.693172564549,
"volume_molar": 10.73562743525966,
"formula_full": "Mn16 C60 S16 O60",
"formula_reduced": "Mn4C15S4O15",
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"energy": -1174.21008829,
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"updated_at": "2021-11-28T01:37:46.699000Z",
"spacegroup": 14
},
{
"id": "mp-531963",
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