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{
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"results": [
{
"id": "mp-582367",
"created_at": "2022-09-04T14:40:19.268797Z",
"structure_string": "Eu2 Ni10 P6\n1.0\n1.798754 -5.848522 0.000000\n1.798754 5.848522 0.000000\n0.000000 0.000000 11.498972\nEu Ni P\n2 10 6\ndirect\n0.161534 0.838466 0.250000 Eu\n0.838466 0.161534 0.750000 Eu\n0.448723 0.551277 0.144910 Ni\n0.448723 0.551277 0.355090 Ni\n0.198331 0.801669 0.931883 Ni\n0.551277 0.448723 0.855090 Ni\n0.801669 0.198331 0.431883 Ni\n0.551277 0.448723 0.644910 Ni\n0.198331 0.801669 0.568117 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.801669 0.198331 0.068117 Ni\n0.116744 0.883256 0.750000 P\n0.381859 0.618141 0.959413 P\n0.381859 0.618141 0.540587 P\n0.618141 0.381859 0.459413 P\n0.618141 0.381859 0.040587 P\n0.883256 0.116744 0.250000 P\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Eu",
"Ni",
"P"
],
"chemical_system": "Eu-Ni-P",
"density": 7.389903068711078,
"density_atomic": 0.07439874203138801,
"volume": 241.9395746289097,
"volume_molar": 8.094412076832327,
"formula_full": "Eu2 Ni10 P6",
"formula_reduced": "EuNi5P3",
"formula_anonymous": "AB3C5",
"energy": -124.34019243,
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"energy_uncorrected": -124.34019243,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.685000Z",
"spacegroup": 63
},
{
"id": "mp-1017288",
"created_at": "2022-09-04T14:40:19.266942Z",
"structure_string": "Na2 Mg12 Ga2\n1.0\n5.110943 0.000000 0.000000\n0.000000 6.375537 0.000000\n0.000000 0.000000 11.184447\nNa Mg Ga\n2 12 2\ndirect\n0.500000 0.000000 0.166942 Na\n0.500000 0.500000 0.666942 Na\n0.500000 0.248364 0.416640 Mg\n0.500000 0.751636 0.416640 Mg\n0.000000 0.744940 0.083787 Mg\n0.000000 0.255060 0.083787 Mg\n0.000000 0.000000 0.335218 Mg\n0.000000 0.500000 0.331910 Mg\n0.500000 0.748364 0.916640 Mg\n0.500000 0.251636 0.916640 Mg\n0.000000 0.244940 0.583787 Mg\n0.000000 0.755060 0.583787 Mg\n0.000000 0.500000 0.835218 Mg\n0.000000 0.000000 0.831910 Mg\n0.500000 0.500000 0.165072 Ga\n0.500000 0.000000 0.665072 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg-Na",
"density": 2.1737671731534185,
"density_atomic": 0.04390233899013805,
"volume": 364.4452748541289,
"volume_molar": 13.71712965305283,
"formula_full": "Na2 Mg12 Ga2",
"formula_reduced": "NaMg6Ga",
"formula_anonymous": "ABC6",
"energy": -27.60694507,
"energy_per_atom": -1.725434066875,
"energy_above_hull": null,
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"energy_uncorrected": -27.60694507,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.670000Z",
"spacegroup": 38
},
{
"id": "mp-1221940",
"created_at": "2022-09-04T14:40:19.262155Z",
"structure_string": "Mn2 Fe1 Se3\n1.0\n1.762875 -3.053388 0.000000\n1.762875 3.053388 0.000000\n0.000000 0.000000 8.564523\nMn Fe Se\n2 1 3\ndirect\n0.333333 0.666667 0.666784 Mn\n0.666667 0.333333 0.333216 Mn\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.160598 Se\n0.666667 0.333333 0.839402 Se\n0.000000 0.000000 0.500000 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"Se"
],
"chemical_system": "Fe-Mn-Se",
"density": 7.250823853218742,
"density_atomic": 0.06507505762362248,
"volume": 92.20122454139754,
"volume_molar": 9.254145873877706,
"formula_full": "Mn2 Fe1 Se3",
"formula_reduced": "Mn2FeSe3",
"formula_anonymous": "AB2C3",
"energy": -38.95386416,
"energy_per_atom": -6.492310693333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.53786416,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0808319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.935000Z",
"spacegroup": 164
},
{
"id": "mp-1199608",
"created_at": "2022-09-04T14:40:19.259963Z",
"structure_string": "Al4 H12 C15 O31\n1.0\n-5.786506 5.786506 5.786506\n5.786506 -5.786506 5.786506\n5.786506 5.786506 -5.786506\nAl H C O\n4 12 15 31\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.789201 0.669424 0.458624 H\n0.789201 0.330576 0.119777 H\n0.210799 0.669424 0.880223 H\n0.210799 0.330576 0.541376 H\n0.669424 0.458624 0.789201 H\n0.330576 0.119777 0.789201 H\n0.669424 0.880223 0.210799 H\n0.330576 0.541376 0.210799 H\n0.458624 0.789201 0.669424 H\n0.119777 0.789201 0.330576 H\n0.880223 0.210799 0.669424 H\n0.541376 0.210799 0.330576 H\n0.741116 0.751513 0.492629 C\n0.741116 0.248487 0.989603 C\n0.258884 0.751513 0.010397 C\n0.258884 0.248487 0.507371 C\n0.751513 0.492629 0.741116 C\n0.248487 0.989603 0.741116 C\n0.751513 0.010397 0.258884 C\n0.248487 0.507371 0.258884 C\n0.492629 0.741116 0.751513 C\n0.989603 0.741116 0.248487 C\n0.010397 0.258884 0.751513 C\n0.507371 0.258884 0.248487 C\n0.500000 0.500000 0.000000 C\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n0.809860 0.893405 0.511582 O\n0.618177 0.106595 0.916455 O\n0.190140 0.701722 0.083545 O\n0.381823 0.298278 0.488418 O\n0.893405 0.511582 0.809860 O\n0.106595 0.916455 0.618177 O\n0.701722 0.083545 0.190140 O\n0.298278 0.488418 0.381823 O\n0.511582 0.809860 0.893405 O\n0.916455 0.618177 0.106595 O\n0.083545 0.190140 0.701722 O\n0.488418 0.381823 0.298278 O\n0.190140 0.106595 0.488418 O\n0.381823 0.893405 0.083545 O\n0.809860 0.298278 0.916455 O\n0.618177 0.701722 0.511582 O\n0.106595 0.488418 0.190140 O\n0.893405 0.083545 0.381823 O\n0.298278 0.916455 0.809860 O\n0.701722 0.511582 0.618177 O\n0.488418 0.190140 0.106595 O\n0.083545 0.381823 0.893405 O\n0.916455 0.809860 0.298278 O\n0.511582 0.618177 0.701722 O\n0.500000 0.601540 0.101540 O\n0.500000 0.398460 0.898460 O\n0.601540 0.101540 0.500000 O\n0.398460 0.898460 0.500000 O\n0.101540 0.500000 0.601540 O\n0.898460 0.500000 0.398460 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-H-O",
"density": 1.7058547770256478,
"density_atomic": 0.07999861622224076,
"volume": 775.013405578922,
"volume_molar": 7.527806160134253,
"formula_full": "Al4 H12 C15 O31",
"formula_reduced": "Al4H12C15O31",
"formula_anonymous": "A4B12C15D31",
"energy": -445.21721788,
"energy_per_atom": -7.180922869032258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -423.92021788,
"band_gap": 0.871,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9978477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.551000Z",
"spacegroup": 204
},
{
"id": "mp-675252",
"created_at": "2022-09-04T14:40:19.259575Z",
"structure_string": "Yb4 Mn2 S8\n1.0\n-3.913607 3.913607 4.602497\n3.913607 -3.913607 4.602497\n3.913607 3.913607 -4.602497\nYb Mn S\n4 2 8\ndirect\n0.001695 0.625000 0.876695 Yb\n0.875000 0.998305 0.623305 Yb\n0.748305 0.125000 0.123305 Yb\n0.375000 0.251695 0.376695 Yb\n0.500000 0.500000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.108864 0.407577 0.146474 S\n0.157577 0.358864 0.646474 S\n0.037610 0.891136 0.298712 S\n0.592423 0.738898 0.701288 S\n0.712390 0.511102 0.353526 S\n0.488898 0.842423 0.201288 S\n0.641136 0.287610 0.798712 S\n0.261102 0.962390 0.853526 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Yb",
"Mn",
"S"
],
"chemical_system": "Mn-S-Yb",
"density": 6.2338312651196865,
"density_atomic": 0.049650097532250935,
"volume": 281.973262809929,
"volume_molar": 12.129161994270468,
"formula_full": "Yb4 Mn2 S8",
"formula_reduced": "Yb2MnS4",
"formula_anonymous": "AB2C4",
"energy": -78.95574946,
"energy_per_atom": -5.63969639,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -74.93174946,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.9916357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.259000Z",
"spacegroup": 122
},
{
"id": "mp-704255",
"created_at": "2022-09-04T14:40:19.259110Z",
"structure_string": "Mn8 Fe12 Sn8 C76 O76\n1.0\n9.578929 0.000000 -1.014761\n0.000000 11.411487 0.000000\n0.001511 0.000000 27.928081\nMn Fe Sn C O\n8 12 8 76 76\ndirect\n0.282526 0.055680 0.583691 Mn\n0.217474 0.555680 0.916309 Mn\n0.753899 0.425945 0.661460 Mn\n0.246101 0.574055 0.338540 Mn\n0.746101 0.925945 0.838540 Mn\n0.782526 0.444320 0.083691 Mn\n0.717474 0.944320 0.416309 Mn\n0.253899 0.074055 0.161460 Mn\n0.104640 0.178760 0.373118 Fe\n0.912852 0.342619 0.414387 Fe\n0.587148 0.842619 0.085613 Fe\n0.895360 0.821240 0.626882 Fe\n0.872183 0.272094 0.317303 Fe\n0.372183 0.227906 0.817303 Fe\n0.127817 0.727906 0.682697 Fe\n0.604640 0.321240 0.873118 Fe\n0.627817 0.772094 0.182697 Fe\n0.412852 0.157381 0.914387 Fe\n0.395360 0.678760 0.126882 Fe\n0.087148 0.657381 0.585613 Fe\n0.916255 0.601903 0.644603 Sn\n0.583745 0.101903 0.855397 Sn\n0.146382 0.868380 0.610586 Sn\n0.646382 0.631620 0.110586 Sn\n0.083745 0.398097 0.355397 Sn\n0.353618 0.368380 0.889414 Sn\n0.853618 0.131620 0.389414 Sn\n0.416255 0.898097 0.144603 Sn\n0.696774 0.308407 0.822183 C\n0.314701 0.141668 0.106488 C\n0.685299 0.858332 0.893512 C\n0.539691 0.126713 0.964034 C\n0.758782 0.804653 0.579208 C\n0.241218 0.195347 0.420792 C\n0.114964 0.996226 0.121844 C\n0.562585 0.008811 0.379816 C\n0.189949 0.198366 0.817860 C\n0.638208 0.304248 0.672095 C\n0.227067 0.689659 0.551618 C\n0.325942 0.976648 0.528384 C\n0.810051 0.801634 0.182140 C\n0.039691 0.373287 0.464034 C\n0.405376 0.122255 0.773352 C\n0.437415 0.991189 0.620184 C\n0.129186 0.850678 0.722227 C\n0.602724 0.475548 0.873157 C\n0.689949 0.301634 0.317860 C\n0.905802 0.357089 0.698477 C\n0.460309 0.873287 0.035966 C\n0.905376 0.377745 0.273352 C\n0.629186 0.649322 0.222227 C\n0.272933 0.189659 0.948382 C\n0.062585 0.491189 0.879816 C\n0.741218 0.304653 0.920792 C\n0.789403 0.010143 0.784288 C\n0.289403 0.489857 0.284288 C\n0.960309 0.626713 0.535966 C\n0.303226 0.691593 0.177817 C\n0.102724 0.024452 0.373157 C\n0.772933 0.310341 0.448382 C\n0.614386 0.401923 0.049002 C\n0.385036 0.496226 0.378156 C\n0.614964 0.503774 0.621844 C\n0.937415 0.508811 0.120184 C\n0.405802 0.142911 0.198477 C\n0.814701 0.358332 0.606488 C\n0.885614 0.901923 0.450998 C\n0.151853 0.515769 0.602100 C\n0.710597 0.510143 0.715712 C\n0.348147 0.015769 0.897900 C\n0.397276 0.524452 0.126843 C\n0.094624 0.622255 0.726648 C\n0.594198 0.857089 0.801523 C\n0.094198 0.642911 0.301523 C\n0.727067 0.810341 0.051618 C\n0.310051 0.698366 0.682140 C\n0.878571 0.312664 0.068342 C\n0.594624 0.877745 0.226648 C\n0.196774 0.191593 0.322183 C\n0.803226 0.808407 0.677817 C\n0.378571 0.187336 0.568342 C\n0.138208 0.195752 0.172095 C\n0.361792 0.695752 0.327905 C\n0.621429 0.812664 0.431658 C\n0.272688 0.628773 0.861369 C\n0.370814 0.350678 0.777773 C\n0.897276 0.975548 0.626843 C\n0.227312 0.128773 0.638631 C\n0.185299 0.641668 0.393512 C\n0.258782 0.695347 0.079208 C\n0.861792 0.804248 0.827905 C\n0.848147 0.484231 0.397900 C\n0.210597 0.989857 0.215712 C\n0.870814 0.149322 0.277773 C\n0.651853 0.984231 0.102100 C\n0.385614 0.598077 0.950998 C\n0.174058 0.476648 0.971616 C\n0.825942 0.523352 0.028384 C\n0.885036 0.003774 0.878156 C\n0.121429 0.687336 0.931658 C\n0.674058 0.023352 0.471616 C\n0.727312 0.371227 0.138631 C\n0.772688 0.871227 0.361369 C\n0.114386 0.098077 0.549002 C\n0.193383 0.176909 0.671753 O\n0.199252 0.422936 0.610740 O\n0.971455 0.048744 0.903393 O\n0.086744 0.559482 0.759573 O\n0.528545 0.548744 0.596607 O\n0.699252 0.077064 0.110740 O\n0.928943 0.821973 0.183219 O\n0.260077 0.191263 0.288638 O\n0.167006 0.700531 0.048475 O\n0.800748 0.577064 0.389260 O\n0.681273 0.304998 0.472561 O\n0.120511 0.393786 0.496969 O\n0.028545 0.951256 0.096607 O\n0.806617 0.823091 0.328247 O\n0.379851 0.422818 0.129011 O\n0.648500 0.065582 0.507206 O\n0.071057 0.178027 0.816782 O\n0.879489 0.606214 0.503031 O\n0.571057 0.321973 0.316781 O\n0.300748 0.922936 0.889260 O\n0.685183 0.560221 0.749539 O\n0.314817 0.439779 0.250461 O\n0.471455 0.451256 0.403393 O\n0.814817 0.060221 0.750461 O\n0.879851 0.077182 0.629011 O\n0.851500 0.565582 0.992794 O\n0.818727 0.804998 0.027439 O\n0.913256 0.440518 0.240427 O\n0.620511 0.106214 0.996969 O\n0.064023 0.272691 0.178246 O\n0.534870 0.953233 0.642412 O\n0.760077 0.308737 0.788638 O\n0.351500 0.934418 0.492794 O\n0.739923 0.808737 0.711362 O\n0.628324 0.573449 0.250146 O\n0.935977 0.727309 0.821754 O\n0.511273 0.376838 0.026351 O\n0.940947 0.230047 0.059994 O\n0.646690 0.817220 0.927461 O\n0.440947 0.269953 0.559994 O\n0.002052 0.687903 0.279201 O\n0.318727 0.695002 0.527439 O\n0.148500 0.434418 0.007206 O\n0.965130 0.453232 0.857588 O\n0.988727 0.876838 0.473649 O\n0.488727 0.623162 0.973649 O\n0.185183 0.939779 0.249539 O\n0.997948 0.312097 0.720799 O\n0.465130 0.046767 0.357588 O\n0.871676 0.073450 0.249854 O\n0.413256 0.059482 0.740427 O\n0.059053 0.769953 0.940006 O\n0.559053 0.730047 0.440006 O\n0.502052 0.812097 0.779201 O\n0.620149 0.577182 0.870989 O\n0.853310 0.317220 0.572539 O\n0.564023 0.227309 0.678246 O\n0.353310 0.182780 0.072539 O\n0.011273 0.123162 0.526351 O\n0.586744 0.940518 0.259573 O\n0.435977 0.772691 0.321754 O\n0.832994 0.299469 0.951525 O\n0.693383 0.323091 0.171753 O\n0.034870 0.546767 0.142412 O\n0.120149 0.922818 0.370989 O\n0.497948 0.187903 0.220799 O\n0.379489 0.893786 0.003031 O\n0.667006 0.799469 0.548475 O\n0.181273 0.195002 0.972561 O\n0.332994 0.200531 0.451525 O\n0.239923 0.691263 0.211362 O\n0.428943 0.678027 0.683218 O\n0.146690 0.682780 0.427461 O\n0.371676 0.426550 0.749853 O\n0.128324 0.926551 0.750147 O\n0.306617 0.676909 0.828247 O\n",
"nsites": 180,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Sn",
"C",
"O"
],
"chemical_system": "C-Fe-Mn-O-Sn",
"density": 2.2780462020893855,
"density_atomic": 0.058961663307679255,
"volume": 3052.831109270225,
"volume_molar": 10.213654809184574,
"formula_full": "Mn8 Fe12 Sn8 C76 O76",
"formula_reduced": "Mn2Fe3Sn2(CO)19",
"formula_anonymous": "A2B2C3D19E19",
"energy": -1394.73715608,
"energy_per_atom": -7.748539756,
"energy_above_hull": null,
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"energy_uncorrected": -1302.10915608,
"band_gap": 2.0032,
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"updated_at": "2021-11-28T01:35:05.526000Z",
"spacegroup": 14
},
{
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