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{
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"results": [
{
"id": "mp-1096229",
"created_at": "2022-09-04T14:43:01.350172Z",
"structure_string": "La2 Zn1 In1\n1.0\n-5.671185 5.930050 8.613163\n5.671185 -5.930050 8.613163\n5.671185 5.930050 -8.613163\nLa Zn In\n2 1 1\ndirect\n0.000000 0.241901 0.241901 La\n0.000000 0.758099 0.758099 La\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 In\n",
"nsites": 4,
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"elements": [
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"Zn",
"In"
],
"chemical_system": "In-La-Zn",
"density": 0.6564410371309427,
"density_atomic": 0.003452273257197042,
"volume": 1158.656833337598,
"volume_molar": 174.4398635723719,
"formula_full": "La2 Zn1 In1",
"formula_reduced": "La2ZnIn",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "mp-1094206",
"created_at": "2022-09-04T14:43:02.051590Z",
"structure_string": "Mg2 Sn4\n1.0\n1.656373 6.442158 0.000000\n-1.656373 6.442158 0.000000\n0.000000 1.839739 7.279060\nMg Sn\n2 4\ndirect\n0.638988 0.638988 0.470692 Mg\n0.361012 0.361012 0.529308 Mg\n0.301777 0.301777 0.147313 Sn\n0.026611 0.026611 0.205814 Sn\n0.973389 0.973389 0.794186 Sn\n0.698223 0.698223 0.852687 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"chemical_system": "Mg-Sn",
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"volume": 155.34411654276195,
"volume_molar": 15.591735600972616,
"formula_full": "Mg2 Sn4",
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"energy": -19.31113459,
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"total_magnetization": 0.013352,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.140000Z",
"spacegroup": 12
},
{
"id": "mp-995190",
"created_at": "2022-09-04T14:43:01.193213Z",
"structure_string": "K2 Ca2 Si2 H2 O8\n1.0\n7.539157 0.000000 0.000000\n0.000000 5.608103 0.000000\n0.000000 2.707492 4.966208\nK Ca Si H O\n2 2 2 2 8\ndirect\n0.766822 0.354196 0.279194 K\n0.266822 0.645804 0.720806 K\n0.515062 0.995191 0.992959 Ca\n0.015062 0.004809 0.007041 Ca\n0.754580 0.681091 0.624551 Si\n0.254580 0.318909 0.375449 Si\n0.997463 0.959899 0.535119 H\n0.497463 0.040101 0.464881 H\n0.761978 0.348988 0.784057 O\n0.261978 0.651012 0.215943 O\n0.759763 0.812418 0.294403 O\n0.259763 0.187582 0.705597 O\n0.589626 0.808867 0.718045 O\n0.089626 0.191133 0.281955 O\n0.937705 0.808431 0.706353 O\n0.437705 0.191569 0.293647 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
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"Ca",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-K-O-Si",
"density": 2.724697961961828,
"density_atomic": 0.07620023464036624,
"volume": 209.97310671697295,
"volume_molar": 7.9030475279007035,
"formula_full": "K2 Ca2 Si2 H2 O8",
"formula_reduced": "KCaSiHO4",
"formula_anonymous": "ABCDE4",
"energy": -107.55390207,
"energy_per_atom": -6.722118879375,
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"energy_uncorrected": -102.05790207,
"band_gap": 4.3515,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.134000Z",
"spacegroup": 4
},
{
"id": "mp-1233963",
"created_at": "2022-09-04T14:43:01.197594Z",
"structure_string": "Mg1 Sn8 P4 O18\n1.0\n11.323863 -0.287522 1.577175\n-0.867275 5.512697 5.757525\n2.371101 -2.702185 6.433489\nMg Sn P O\n1 8 4 18\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.113148 0.191977 0.319057 Sn\n0.031433 0.177868 0.794190 Sn\n0.305544 0.523067 0.599191 Sn\n0.375670 0.047004 0.855682 Sn\n0.624330 0.952996 0.144318 Sn\n0.694456 0.476933 0.400809 Sn\n0.968567 0.822132 0.205810 Sn\n0.886852 0.808023 0.680943 Sn\n0.284525 0.923639 0.534026 P\n0.239693 0.598221 0.154063 P\n0.760307 0.401779 0.845937 P\n0.715475 0.076361 0.465974 P\n0.103815 0.617355 0.149153 O\n0.192965 0.729685 0.688380 O\n0.247212 0.020557 0.352804 O\n0.217379 0.578715 0.383406 O\n0.354706 0.761039 0.966571 O\n0.269496 0.040852 0.671777 O\n0.429553 0.894778 0.425425 O\n0.275571 0.422983 0.113527 O\n0.124309 0.348053 0.872752 O\n0.875691 0.651947 0.127248 O\n0.724429 0.577017 0.886473 O\n0.570447 0.105222 0.574575 O\n0.730504 0.959148 0.328223 O\n0.645294 0.238961 0.033429 O\n0.782621 0.421285 0.616594 O\n0.752788 0.979443 0.647196 O\n0.807035 0.270315 0.311620 O\n0.896185 0.382645 0.850847 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
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"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn",
"density": 4.143948833300824,
"density_atomic": 0.05582191392524365,
"volume": 555.3374619421863,
"volume_molar": 10.788130210054803,
"formula_full": "Mg1 Sn8 P4 O18",
"formula_reduced": "MgSn8(P2O9)2",
"formula_anonymous": "AB4C8D18",
"energy": -210.66470423,
"energy_per_atom": -6.795635620322581,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -198.29870423,
"band_gap": 0.8541999999999996,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.069000Z",
"spacegroup": 2
},
{
"id": "mp-1233915",
"created_at": "2022-09-04T14:43:01.219432Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.417565 3.542072 4.994945\n5.023821 -1.749451 5.157728\n4.195015 1.583376 -5.771165\nMg Al H O\n1 4 12 12\ndirect\n0.988787 0.219081 0.782325 Mg\n0.490469 0.822906 0.303500 Al\n0.440060 0.083809 0.627909 Al\n0.983349 0.673350 0.640017 Al\n0.012917 0.368789 0.312793 Al\n0.956608 0.942993 0.499459 H\n0.927768 0.013231 0.228033 H\n0.473579 0.415278 0.823323 H\n0.480987 0.454992 0.205860 H\n0.003164 0.715136 0.326158 H\n0.741209 0.320281 0.367082 H\n0.442558 0.170635 0.296223 H\n0.680876 0.820762 0.766731 H\n0.473288 0.909865 0.972179 H\n0.382598 0.251689 0.086648 H\n0.274214 0.473957 0.268746 H\n0.012436 0.610629 0.985931 H\n0.901334 0.926122 0.586897 O\n0.071917 0.954926 0.374776 O\n0.361675 0.334948 0.620202 O\n0.587253 0.595431 0.349816 O\n0.963228 0.603813 0.358951 O\n0.951754 0.383821 0.562110 O\n0.527365 0.104041 0.443132 O\n0.520161 0.847800 0.589436 O\n0.384827 0.807426 0.970086 O\n0.711393 0.157870 0.024626 O\n0.073394 0.392922 0.112243 O\n0.084513 0.716015 0.975203 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Mg-O",
"density": 2.259178414963874,
"density_atomic": 0.11731342780003225,
"volume": 247.20102842303982,
"volume_molar": 5.1333772040700225,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
"formula_anonymous": "AB4C12D12",
"energy": -173.76439057,
"energy_per_atom": -5.9918755368965515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -165.52039057,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.345000Z",
"spacegroup": 1
},
{
"id": "mp-758169",
"created_at": "2022-09-04T14:43:01.236241Z",
"structure_string": "K2 V12 O28\n1.0\n7.248849 0.000000 0.000000\n-1.790248 8.569359 0.000000\n-0.032051 -2.598101 10.232438\nK V O\n2 12 28\ndirect\n0.747649 0.999436 0.593688 K\n0.252351 0.000564 0.406312 K\n0.083297 0.325273 0.897736 V\n0.577414 0.317136 0.896574 V\n0.176056 0.702801 0.864528 V\n0.672386 0.686110 0.861869 V\n0.606098 0.418814 0.580766 V\n0.106866 0.429262 0.589584 V\n0.393902 0.581186 0.419234 V\n0.893134 0.570738 0.410416 V\n0.327614 0.313890 0.138131 V\n0.823944 0.297199 0.135472 V\n0.422586 0.682864 0.103426 V\n0.916703 0.674727 0.102264 V\n0.849486 0.366615 0.950978 O\n0.337775 0.380601 0.947857 O\n0.537226 0.144182 0.790441 O\n0.040446 0.151688 0.793049 O\n0.923227 0.736821 0.930856 O\n0.445170 0.732972 0.928131 O\n0.115086 0.469088 0.774414 O\n0.621033 0.476653 0.777825 O\n0.696996 0.779154 0.743865 O\n0.193924 0.787096 0.742201 O\n0.558068 0.221876 0.536188 O\n0.057369 0.233247 0.542857 O\n0.880163 0.498497 0.578069 O\n0.367407 0.494396 0.577755 O\n0.119837 0.501503 0.421931 O\n0.632593 0.505604 0.422245 O\n0.441932 0.778124 0.463812 O\n0.942631 0.766753 0.457143 O\n0.303004 0.220846 0.256135 O\n0.806076 0.212904 0.257799 O\n0.378967 0.523347 0.222175 O\n0.884914 0.530912 0.225586 O\n0.554830 0.267028 0.071869 O\n0.076773 0.263179 0.069144 O\n0.959554 0.848312 0.206951 O\n0.462774 0.855818 0.209559 O\n0.662225 0.619399 0.052143 O\n0.150514 0.633385 0.049022 O\n",
"nsites": 42,
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"elements": [
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"V",
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],
"chemical_system": "K-O-V",
"density": 2.9716353400442337,
"density_atomic": 0.06607737443979034,
"volume": 635.6184754022025,
"volume_molar": 9.113771258401574,
"formula_full": "K2 V12 O28",
"formula_reduced": "KV6O14",
"formula_anonymous": "AB6C14",
"energy": -348.51603026000004,
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"updated_at": "2021-11-28T01:36:11.276000Z",
"spacegroup": 2
},
{
"id": "mp-685150",
"created_at": "2022-09-04T14:43:01.303103Z",
"structure_string": "Pb2 F4\n1.0\n3.002050 -3.011285 0.000000\n3.002050 3.011285 0.000000\n0.000000 0.000000 6.024056\nPb F\n2 4\ndirect\n0.977479 0.022521 0.500000 Pb\n0.477479 0.522521 0.000000 Pb\n0.973608 0.541334 0.235227 F\n0.458666 0.026392 0.764773 F\n0.473608 0.041334 0.264773 F\n0.958666 0.526392 0.735227 F\n",
"nsites": 6,
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"elements": [
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],
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"volume": 108.91527144459505,
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"formula_full": "Pb2 F4",
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"updated_at": "2021-11-28T01:36:05.481000Z",
"spacegroup": 41
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{
"id": "mp-5182",
"created_at": "2022-09-04T14:43:01.350990Z",
"structure_string": "Nd8 Fe56 B4\n1.0\n8.776004 0.000000 0.000000\n0.000000 8.776004 0.000000\n0.000000 0.000000 12.119432\nNd Fe B\n8 56 4\ndirect\n0.857275 0.142725 0.000000 Nd\n0.357275 0.357275 0.500000 Nd\n0.642725 0.642725 0.500000 Nd\n0.142725 0.857275 0.000000 Nd\n0.731575 0.731575 0.000000 Nd\n0.768425 0.231575 0.500000 Nd\n0.231575 0.768425 0.500000 Nd\n0.268425 0.268425 0.000000 Nd\n0.567345 0.224825 0.127300 Fe\n0.432655 0.775175 0.127300 Fe\n0.224825 0.567345 0.872700 Fe\n0.724825 0.932655 0.627300 Fe\n0.275175 0.067345 0.627300 Fe\n0.932655 0.724825 0.372700 Fe\n0.067345 0.275175 0.372700 Fe\n0.775175 0.432655 0.872700 Fe\n0.432655 0.775175 0.872700 Fe\n0.567345 0.224825 0.872700 Fe\n0.775175 0.432655 0.127300 Fe\n0.275175 0.067345 0.372700 Fe\n0.724825 0.932655 0.372700 Fe\n0.067345 0.275175 0.627300 Fe\n0.932655 0.724825 0.627300 Fe\n0.224825 0.567345 0.127300 Fe\n0.360217 0.036785 0.176306 Fe\n0.639783 0.963215 0.176306 Fe\n0.036785 0.360217 0.823694 Fe\n0.536785 0.139783 0.676306 Fe\n0.463215 0.860217 0.676306 Fe\n0.139783 0.536785 0.323694 Fe\n0.860217 0.463215 0.323694 Fe\n0.963215 0.639783 0.823694 Fe\n0.639783 0.963215 0.823694 Fe\n0.360217 0.036785 0.823694 Fe\n0.963215 0.639783 0.176306 Fe\n0.463215 0.860217 0.323694 Fe\n0.536785 0.139783 0.323694 Fe\n0.860217 0.463215 0.676306 Fe\n0.139783 0.536785 0.676306 Fe\n0.036785 0.360217 0.176306 Fe\n0.902056 0.902056 0.795379 Fe\n0.097944 0.097944 0.795379 Fe\n0.902056 0.902056 0.204621 Fe\n0.402056 0.597944 0.295379 Fe\n0.597944 0.402056 0.295379 Fe\n0.597944 0.402056 0.704621 Fe\n0.402056 0.597944 0.704621 Fe\n0.097944 0.097944 0.204621 Fe\n0.682181 0.682181 0.754320 Fe\n0.317819 0.317819 0.754320 Fe\n0.682181 0.682181 0.245680 Fe\n0.182181 0.817819 0.254320 Fe\n0.817819 0.182181 0.254320 Fe\n0.817819 0.182181 0.745680 Fe\n0.182181 0.817819 0.745680 Fe\n0.317819 0.317819 0.245680 Fe\n0.000000 0.000000 0.615079 Fe\n0.500000 0.500000 0.115079 Fe\n0.500000 0.500000 0.884921 Fe\n0.000000 0.000000 0.384921 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.623181 0.376819 0.000000 B\n0.123181 0.123181 0.500000 B\n0.876819 0.876819 0.500000 B\n0.376819 0.623181 0.000000 B\n",
"nsites": 68,
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"elements": [
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"Fe",
"B"
],
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"density": 7.693236928495995,
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"volume": 933.4173976773079,
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"formula_full": "Nd8 Fe56 B4",
"formula_reduced": "Nd2Fe14B",
"formula_anonymous": "AB2C14",
"energy": -542.98349485,
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"spacegroup": 136
},
{
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