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{
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"results": [
{
"id": "mp-33708",
"created_at": "2022-09-04T14:40:30.854213Z",
"structure_string": "Mn2 Fe4 O8\n1.0\n-3.096201 3.134180 4.129724\n3.096201 -3.134180 4.129724\n3.096201 3.134180 -4.129724\nMn Fe O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.621922 0.871922 0.750000 Fe\n0.378078 0.128078 0.250000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.240502 0.720452 0.979949 O\n0.792070 0.264383 0.527687 O\n0.240502 0.260553 0.520051 O\n0.236695 0.264383 0.972313 O\n0.763305 0.735617 0.027687 O\n0.207930 0.735617 0.472313 O\n0.759498 0.739447 0.479949 O\n0.759498 0.279548 0.020051 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.778070910904522,
"density_atomic": 0.08733612828560565,
"volume": 160.30021338039344,
"volume_molar": 6.8953603488197475,
"formula_full": "Mn2 Fe4 O8",
"formula_reduced": "Mn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -116.00706966,
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"updated_at": "2021-11-28T01:34:54.666000Z",
"spacegroup": 74
},
{
"id": "mp-1245088",
"created_at": "2022-09-04T14:40:30.856268Z",
"structure_string": "Ga50 Sb50\n1.0\n14.316213 -0.148179 -0.072079\n-0.134239 13.456570 -0.042089\n-0.070402 -0.032477 14.248063\nGa Sb\n50 50\ndirect\n0.641546 0.203555 0.784269 Ga\n0.127612 0.924495 0.208740 Ga\n0.765229 0.709426 0.023428 Ga\n0.176272 0.356786 0.888337 Ga\n0.418935 0.488997 0.021698 Ga\n0.181279 0.750181 0.148306 Ga\n0.845106 0.884856 0.926201 Ga\n0.362680 0.445554 0.510488 Ga\n0.101235 0.757164 0.693714 Ga\n0.892446 0.479706 0.942015 Ga\n0.048202 0.792102 0.341912 Ga\n0.708483 0.767872 0.719330 Ga\n0.856391 0.284447 0.024019 Ga\n0.552167 0.670172 0.273230 Ga\n0.670540 0.241312 0.961956 Ga\n0.700492 0.864281 0.118923 Ga\n0.026462 0.909495 0.500878 Ga\n0.485022 0.576912 0.433369 Ga\n0.986210 0.313887 0.865029 Ga\n0.637895 0.686110 0.571451 Ga\n0.229792 0.870378 0.374758 Ga\n0.691107 0.146211 0.460895 Ga\n0.819633 0.341595 0.227521 Ga\n0.979098 0.594645 0.292227 Ga\n0.307247 0.659053 0.441409 Ga\n0.717184 0.858265 0.437541 Ga\n0.874216 0.751342 0.427704 Ga\n0.528701 0.303710 0.557762 Ga\n0.486188 0.235892 0.980896 Ga\n0.949031 0.175613 0.577401 Ga\n0.179283 0.474051 0.542012 Ga\n0.732548 0.726885 0.267223 Ga\n0.412387 0.067489 0.899681 Ga\n0.065447 0.620192 0.073114 Ga\n0.941127 0.550126 0.686338 Ga\n0.959167 0.261079 0.324372 Ga\n0.308018 0.043269 0.407171 Ga\n0.057402 0.796793 0.879285 Ga\n0.140025 0.375056 0.063217 Ga\n0.470068 0.133024 0.381331 Ga\n0.888513 0.973018 0.767341 Ga\n0.714887 0.440576 0.987584 Ga\n0.273964 0.945404 0.837633 Ga\n0.100876 0.987280 0.873919 Ga\n0.108249 0.341712 0.698699 Ga\n0.540366 0.840231 0.494356 Ga\n0.647987 0.315670 0.146927 Ga\n0.841589 0.415622 0.761961 Ga\n0.894328 0.109414 0.934778 Ga\n0.035897 0.595111 0.896029 Ga\n0.422856 0.737394 0.618954 Sb\n0.719986 0.046991 0.022553 Sb\n0.427739 0.811757 0.338713 Sb\n0.291189 0.206843 0.009921 Sb\n0.243255 0.829411 0.572333 Sb\n0.371471 0.549234 0.733144 Sb\n0.979276 0.054571 0.361060 Sb\n0.039921 0.037111 0.063883 Sb\n0.372637 0.371705 0.868642 Sb\n0.638266 0.641101 0.875958 Sb\n0.285297 0.967245 0.049783 Sb\n0.545962 0.042150 0.544433 Sb\n0.470931 0.168694 0.693045 Sb\n0.540540 0.503075 0.630994 Sb\n0.670374 0.134723 0.267938 Sb\n0.271310 0.136810 0.222923 Sb\n0.912314 0.541472 0.490227 Sb\n0.093654 0.659678 0.500662 Sb\n0.190182 0.176623 0.498704 Sb\n0.789830 0.248671 0.667599 Sb\n0.240384 0.767241 0.961343 Sb\n0.189019 0.605135 0.286669 Sb\n0.837234 0.019699 0.504325 Sb\n0.492646 0.974599 0.064631 Sb\n0.088700 0.219251 0.175417 Sb\n0.637059 0.882274 0.885389 Sb\n0.483750 0.159241 0.176867 Sb\n0.865820 0.688674 0.821381 Sb\n0.916738 0.813389 0.646523 Sb\n0.147453 0.016418 0.626903 Sb\n0.294227 0.298429 0.635558 Sb\n0.476515 0.344099 0.369662 Sb\n0.871201 0.881675 0.244095 Sb\n0.764929 0.552472 0.153169 Sb\n0.021186 0.350620 0.496714 Sb\n0.711188 0.340129 0.504613 Sb\n0.608849 0.924682 0.283433 Sb\n0.561764 0.503719 0.153474 Sb\n0.970147 0.447466 0.127156 Sb\n0.130452 0.556330 0.735734 Sb\n0.653410 0.430782 0.798001 Sb\n0.693984 0.589081 0.414224 Sb\n0.860367 0.117788 0.163726 Sb\n0.278732 0.329786 0.321514 Sb\n0.955580 0.798607 0.071839 Sb\n0.017417 0.131202 0.757774 Sb\n0.700819 0.991922 0.720708 Sb\n0.429387 0.663442 0.901821 Sb\n0.442123 0.852131 0.794621 Sb\n0.281979 0.464817 0.161767 Sb\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"Sb"
],
"chemical_system": "Ga-Sb",
"density": 5.792817384134302,
"density_atomic": 0.03643682383949209,
"volume": 2744.476314415059,
"volume_molar": 16.5276226778935,
"formula_full": "Ga50 Sb50",
"formula_reduced": "GaSb",
"formula_anonymous": "AB",
"energy": -354.40460325000004,
"energy_per_atom": -3.5440460325000003,
"energy_above_hull": null,
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"energy_uncorrected": -344.80460325,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:59.917000Z",
"spacegroup": 1
},
{
"id": "mp-1223323",
"created_at": "2022-09-04T14:40:30.878264Z",
"structure_string": "La8 Ti2 Ga2 O19\n1.0\n0.000000 0.000000 3.956741\n11.185014 0.008843 0.000000\n0.008952 11.405657 0.000000\nLa Ti Ga O\n8 2 2 19\ndirect\n0.250000 0.621228 0.416850 La\n0.250000 0.133443 0.063891 La\n0.750000 0.364780 0.561528 La\n0.750000 0.862152 0.941882 La\n0.750000 0.900067 0.279835 La\n0.750000 0.405393 0.210685 La\n0.250000 0.098285 0.717967 La\n0.250000 0.583082 0.796499 La\n0.250000 0.194168 0.371890 Ti\n0.750000 0.305151 0.873168 Ti\n0.250000 0.692976 0.125802 Ga\n0.750000 0.816368 0.626933 Ga\n0.750000 0.764906 0.479263 O\n0.750000 0.269807 0.034256 O\n0.250000 0.233951 0.537261 O\n0.250000 0.722011 0.957041 O\n0.750000 0.503890 0.397702 O\n0.750000 0.008419 0.100709 O\n0.250000 0.504778 0.602754 O\n0.250000 0.994044 0.900053 O\n0.250000 0.781533 0.277159 O\n0.250000 0.280853 0.229187 O\n0.750000 0.217933 0.731042 O\n0.750000 0.714679 0.750957 O\n0.250000 0.536427 0.185935 O\n0.250000 0.040268 0.325543 O\n0.750000 0.461822 0.829716 O\n0.750000 0.967781 0.675001 O\n0.750000 0.744980 0.121954 O\n0.750000 0.237535 0.378695 O\n0.250000 0.268689 0.875641 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
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"Ti",
"Ga",
"O"
],
"chemical_system": "Ga-La-O-Ti",
"density": 5.429344162574162,
"density_atomic": 0.06141401646900882,
"volume": 504.7707637822946,
"volume_molar": 9.805808358160284,
"formula_full": "La8 Ti2 Ga2 O19",
"formula_reduced": "La8Ti2Ga2O19",
"formula_anonymous": "A2B2C8D19",
"energy": -266.67060684,
"energy_per_atom": -8.60227764,
"energy_above_hull": null,
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"energy_uncorrected": -253.61760684,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.096000Z",
"spacegroup": 6
},
{
"id": "mp-1221377",
"created_at": "2022-09-04T14:40:30.884517Z",
"structure_string": "Na2 V3 Se6 O6\n1.0\n5.369467 3.105013 0.000000\n-5.369467 3.105013 0.000000\n0.000000 2.151227 10.590723\nNa V Se O\n2 3 6 6\ndirect\n0.775497 0.224503 0.500000 Na\n0.224503 0.775497 0.500000 Na\n0.500000 0.500000 0.000000 V\n0.165597 0.834403 0.000000 V\n0.834403 0.165597 0.000000 V\n0.220008 0.554426 0.854226 Se\n0.877654 0.877654 0.855482 Se\n0.554426 0.220008 0.854226 Se\n0.122346 0.122346 0.144518 Se\n0.779992 0.445574 0.145774 Se\n0.445574 0.779992 0.145774 Se\n0.591479 0.800494 0.523415 O\n0.224010 0.224010 0.538107 O\n0.800494 0.591479 0.523415 O\n0.775990 0.775990 0.461893 O\n0.408521 0.199506 0.476585 O\n0.199506 0.408521 0.476585 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
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"V",
"Se",
"O"
],
"chemical_system": "Na-O-Se-V",
"density": 3.613906545630989,
"density_atomic": 0.04813918308269145,
"volume": 353.1426773652997,
"volume_molar": 12.509852420335886,
"formula_full": "Na2 V3 Se6 O6",
"formula_reduced": "Na2V3(SeO)6",
"formula_anonymous": "A2B3C6D6",
"energy": -89.2245733,
"energy_per_atom": -5.248504311764706,
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"updated_at": "2021-11-28T01:35:00.089000Z",
"spacegroup": 12
},
{
"id": "mp-758293",
"created_at": "2022-09-04T14:40:30.889231Z",
"structure_string": "Mn3 Co1 Cu2 P6 O24\n1.0\n8.490443 -0.007397 -0.005221\n4.220976 -7.346289 0.000000\n4.220976 -2.460516 -6.921981\nMn Co Cu P O\n3 1 2 6 24\ndirect\n0.073078 0.642308 0.642308 Mn\n0.425194 0.858269 0.858269 Mn\n0.926564 0.357812 0.357812 Mn\n0.578088 0.140638 0.140638 Co\n0.994193 0.001936 0.001936 Cu\n0.499303 0.500232 0.500232 Cu\n0.253024 0.249036 0.535163 P\n0.253024 0.962776 0.249036 P\n0.253024 0.535163 0.962776 P\n0.749197 0.458964 0.039036 P\n0.749197 0.039036 0.752803 P\n0.749197 0.752803 0.458964 P\n0.064165 0.123083 0.302686 O\n0.064165 0.510067 0.123083 O\n0.064165 0.302686 0.510067 O\n0.235952 0.082127 0.736403 O\n0.438127 0.197870 0.374195 O\n0.262948 0.419565 0.554037 O\n0.235952 0.945518 0.082127 O\n0.262948 0.763450 0.419565 O\n0.563865 0.623078 0.010380 O\n0.262948 0.554037 0.763450 O\n0.762172 0.261470 0.055666 O\n0.563865 0.010380 0.802677 O\n0.438127 0.989808 0.197870 O\n0.235952 0.736403 0.945518 O\n0.736459 0.445399 0.236603 O\n0.438127 0.374195 0.989808 O\n0.736459 0.236603 0.581539 O\n0.762172 0.055666 0.920694 O\n0.736459 0.581539 0.445399 O\n0.563865 0.802677 0.623078 O\n0.762172 0.920694 0.261470 O\n0.935286 0.698259 0.489785 O\n0.935286 0.489785 0.876670 O\n0.935286 0.876670 0.698259 O\n",
"nsites": 36,
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"elements": [
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"P",
"O"
],
"chemical_system": "Co-Cu-Mn-O-P",
"density": 3.5436349346487224,
"density_atomic": 0.08344485497998809,
"volume": 431.4226444354609,
"volume_molar": 7.2169108106716005,
"formula_full": "Mn3 Co1 Cu2 P6 O24",
"formula_reduced": "Mn3CoCu2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -270.62251913,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:01.089000Z",
"spacegroup": 146
},
{
"id": "mp-568836",
"created_at": "2022-09-04T14:40:30.891054Z",
"structure_string": "Ba12 Ge4 I8\n1.0\n0.000000 7.135548 14.968796\n5.111417 0.000000 14.968796\n5.111417 7.135548 0.000000\nBa Ge I\n12 4 8\ndirect\n0.041259 0.458741 0.458741 Ba\n0.791259 0.208741 0.208741 Ba\n0.094073 0.588103 0.943710 Ba\n0.875885 0.306290 0.661897 Ba\n0.588103 0.094073 0.374115 Ba\n0.155927 0.661897 0.306290 Ba\n0.306290 0.875885 0.155927 Ba\n0.374115 0.943710 0.588103 Ba\n0.208741 0.791259 0.791259 Ba\n0.458741 0.041259 0.041259 Ba\n0.943710 0.374115 0.094073 Ba\n0.661897 0.155927 0.875885 Ba\n0.334105 0.334105 0.165895 Ge\n0.165895 0.165895 0.334105 Ge\n0.084105 0.084105 0.915895 Ge\n0.915895 0.915895 0.084105 Ge\n0.577314 0.577314 0.422686 I\n0.672686 0.672686 0.827314 I\n0.254041 0.254041 0.745959 I\n0.422686 0.422686 0.577314 I\n0.995959 0.995959 0.504041 I\n0.745959 0.745959 0.254041 I\n0.827314 0.827314 0.672686 I\n0.504041 0.504041 0.995959 I\n",
"nsites": 24,
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"elements": [
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"Ge",
"I"
],
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"density": 4.4919289210374895,
"density_atomic": 0.0219799009686018,
"volume": 1091.9066484550547,
"volume_molar": 27.398398057400733,
"formula_full": "Ba12 Ge4 I8",
"formula_reduced": "Ba3GeI2",
"formula_anonymous": "AB2C3",
"energy": -85.99162084999999,
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"updated_at": "2021-11-28T01:35:03.308000Z",
"spacegroup": 70
},
{
"id": "mp-1048280",
"created_at": "2022-09-04T14:40:30.896175Z",
"structure_string": "Zn4 Co8 O16\n1.0\n5.017336 0.000000 0.000000\n0.000000 5.863907 0.000000\n0.000000 0.000000 10.310646\nZn Co O\n4 8 16\ndirect\n0.343842 0.000000 0.500000 Zn\n0.656158 0.500000 0.000000 Zn\n0.014687 0.000000 0.000000 Zn\n0.985313 0.500000 0.500000 Zn\n0.018781 0.500000 0.231826 Co\n0.018781 0.500000 0.768174 Co\n0.981219 0.000000 0.268174 Co\n0.981219 0.000000 0.731826 Co\n0.500000 0.250000 0.250000 Co\n0.500000 0.750000 0.750000 Co\n0.500000 0.750000 0.250000 Co\n0.500000 0.250000 0.750000 Co\n0.347299 0.500000 0.140731 O\n0.347299 0.500000 0.859269 O\n0.652701 0.000000 0.359269 O\n0.652701 0.000000 0.640731 O\n0.688737 0.500000 0.345759 O\n0.688737 0.500000 0.654241 O\n0.311263 0.000000 0.154241 O\n0.311263 0.000000 0.845759 O\n0.166735 0.252264 0.365324 O\n0.166735 0.747736 0.634676 O\n0.833265 0.752264 0.134676 O\n0.833265 0.247736 0.865324 O\n0.833265 0.247736 0.134676 O\n0.833265 0.752264 0.865324 O\n0.166735 0.747736 0.365324 O\n0.166735 0.252264 0.634676 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.414266555518064,
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"volume": 303.35149243179603,
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"formula_full": "Zn4 Co8 O16",
"formula_reduced": "Zn(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -176.20561988,
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"spacegroup": 59
},
{
"id": "mp-1003402",
"created_at": "2022-09-04T14:40:30.905843Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n-0.006171 -0.000403 5.669893\n-4.899067 -2.824624 -0.977731\n2.865994 -5.644088 1.931678\nCa Mn O\n4 4 8\ndirect\n0.500002 0.250011 0.625005 Ca\n0.500000 0.750018 0.874993 Ca\n0.500009 0.249998 0.124999 Ca\n0.499984 0.750000 0.375005 Ca\n0.000003 0.499991 0.250870 Mn\n0.000000 0.999993 0.999146 Mn\n0.999996 0.999988 0.499133 Mn\n0.000015 0.499987 0.750856 Mn\n0.761855 0.127159 0.309484 O\n0.761867 0.627165 0.559858 O\n0.761861 0.127159 0.809484 O\n0.761872 0.627166 0.059854 O\n0.238144 0.372845 0.440511 O\n0.238129 0.872842 0.690151 O\n0.238142 0.372855 0.940510 O\n0.238130 0.872846 0.190150 O\n",
"nsites": 16,
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],
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