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{
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"results": [
{
"id": "mp-1211815",
"created_at": "2022-09-04T14:48:06.862569Z",
"structure_string": "K4 Ga4 P8 H8\n1.0\n0.000000 -8.113233 0.000000\n-10.640046 0.000000 0.000000\n0.000000 0.000000 -6.975772\nK Ga P H\n4 4 8 8\ndirect\n0.750000 0.775226 0.297569 K\n0.250000 0.224774 0.702431 K\n0.250000 0.724774 0.797569 K\n0.750000 0.275226 0.202431 K\n0.750000 0.963996 0.792741 Ga\n0.250000 0.036004 0.207259 Ga\n0.250000 0.536004 0.292741 Ga\n0.750000 0.463996 0.707259 Ga\n0.002002 0.941036 0.615303 P\n0.997998 0.058964 0.384697 P\n0.997998 0.558964 0.115303 P\n0.502002 0.058964 0.384697 P\n0.002002 0.441036 0.884697 P\n0.497998 0.941036 0.615303 P\n0.497998 0.441036 0.884697 P\n0.502002 0.558964 0.115303 P\n0.750000 0.594350 0.596211 H\n0.250000 0.405650 0.403789 H\n0.250000 0.905650 0.096211 H\n0.750000 0.094350 0.903789 H\n0.750000 0.844246 0.931906 H\n0.250000 0.155754 0.068094 H\n0.250000 0.655754 0.431906 H\n0.750000 0.344246 0.568094 H\n",
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{
"id": "mp-782047",
"created_at": "2022-09-04T14:44:26.583582Z",
"structure_string": "Ca18 La10 Cl66\n1.0\n11.106401 0.000000 0.000000\n-3.744762 10.535107 0.000000\n-3.851143 -4.990840 20.157516\nCa La Cl\n18 10 66\ndirect\n0.917762 0.238553 0.930088 Ca\n0.319721 0.083739 0.972834 Ca\n0.475263 0.021077 0.193198 Ca\n0.869889 0.267788 0.336573 Ca\n0.237213 0.141600 0.381049 Ca\n0.686488 0.405044 0.539506 Ca\n0.066113 0.252251 0.559872 Ca\n0.763467 0.348119 0.119309 Ca\n0.130019 0.205757 0.154254 Ca\n0.869981 0.794243 0.845746 Ca\n0.236533 0.651881 0.880691 Ca\n0.933887 0.747749 0.440128 Ca\n0.313512 0.594956 0.460494 Ca\n0.762787 0.858400 0.618951 Ca\n0.130111 0.732212 0.663427 Ca\n0.524737 0.978923 0.806802 Ca\n0.680279 0.916261 0.027166 Ca\n0.082238 0.761447 0.069912 Ca\n0.379601 0.044021 0.584887 La\n0.173867 0.138887 0.765028 La\n0.859535 0.354515 0.734436 La\n0.630470 0.456730 0.928888 La\n0.464330 0.545115 0.685269 La\n0.535670 0.454885 0.314731 La\n0.369530 0.543270 0.071112 La\n0.140465 0.645485 0.265564 La\n0.826133 0.861113 0.234972 La\n0.620399 0.955979 0.415113 La\n0.770148 0.138614 0.791933 Cl\n0.935415 0.139955 0.669293 Cl\n0.628468 0.198994 0.916019 Cl\n0.732198 0.046605 0.193056 Cl\n0.151080 0.996446 0.635146 Cl\n0.050600 0.064839 0.877045 Cl\n0.657460 0.192848 0.620011 Cl\n0.449346 0.188480 0.739127 Cl\n0.817195 0.229440 0.479594 Cl\n0.597330 0.124496 0.330800 Cl\n0.473636 0.122647 0.466467 Cl\n0.150075 0.046915 0.485169 Cl\n0.354794 0.282970 0.890060 Cl\n0.884457 0.179551 0.058868 Cl\n0.829321 0.460654 0.859691 Cl\n0.557933 0.106308 0.070782 Cl\n0.954521 0.440501 0.624275 Cl\n0.249189 0.043144 0.093046 Cl\n0.392756 0.306081 0.585994 Cl\n0.972301 0.366634 0.220860 Cl\n0.338351 0.192618 0.263331 Cl\n0.661854 0.317787 0.233359 Cl\n0.039174 0.131693 0.276511 Cl\n0.233998 0.352098 0.700624 Cl\n0.709093 0.504087 0.685448 Cl\n0.088414 0.360648 0.827199 Cl\n0.759600 0.464409 0.413816 Cl\n0.586492 0.573888 0.821260 Cl\n0.442227 0.387367 0.429277 Cl\n0.812800 0.726867 0.972991 Cl\n0.462325 0.613844 0.956272 Cl\n0.119599 0.320257 0.436444 Cl\n0.140167 0.535276 0.977783 Cl\n0.859833 0.464724 0.022217 Cl\n0.880401 0.679743 0.563556 Cl\n0.537675 0.386156 0.043728 Cl\n0.187200 0.273133 0.027009 Cl\n0.557773 0.612633 0.570723 Cl\n0.413508 0.426112 0.178740 Cl\n0.240400 0.535591 0.586184 Cl\n0.911586 0.639352 0.172801 Cl\n0.290907 0.495913 0.314552 Cl\n0.766002 0.647902 0.299376 Cl\n0.960826 0.868307 0.723489 Cl\n0.338146 0.682213 0.766641 Cl\n0.661649 0.807382 0.736669 Cl\n0.027699 0.633366 0.779140 Cl\n0.607244 0.693919 0.414006 Cl\n0.750811 0.956856 0.906954 Cl\n0.045479 0.559499 0.375725 Cl\n0.442067 0.893692 0.929218 Cl\n0.170679 0.539346 0.140309 Cl\n0.115543 0.820449 0.941132 Cl\n0.645206 0.717030 0.109940 Cl\n0.849925 0.953085 0.514831 Cl\n0.526364 0.877353 0.533533 Cl\n0.402670 0.875504 0.669200 Cl\n0.182805 0.770560 0.520406 Cl\n0.550654 0.811520 0.260873 Cl\n0.342540 0.807152 0.379989 Cl\n0.949400 0.935161 0.122955 Cl\n0.848920 0.003554 0.364854 Cl\n0.267802 0.953395 0.806944 Cl\n0.371532 0.801006 0.083981 Cl\n0.064585 0.860045 0.330707 Cl\n0.229852 0.861386 0.208067 Cl\n",
"nsites": 94,
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"elements": [
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"La",
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],
"chemical_system": "Ca-Cl-La",
"density": 3.1332468021491637,
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"volume": 2358.5729523719924,
"volume_molar": 15.110274799907357,
"formula_full": "Ca18 La10 Cl66",
"formula_reduced": "Ca9La5Cl33",
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"energy": -475.57416026,
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"spacegroup": 2
},
{
"id": "mp-1220809",
"created_at": "2022-09-04T14:42:22.052929Z",
"structure_string": "Nb12 Tl1 Te15 As1\n1.0\n5.356130 -9.277089 0.000000\n5.356130 9.277089 0.000000\n0.000000 0.000000 7.322042\nNb Tl Te As\n12 1 15 1\ndirect\n0.437889 0.282041 0.000000 Nb\n0.437788 0.285884 0.500000 Nb\n0.717959 0.155848 0.000000 Nb\n0.714116 0.151903 0.500000 Nb\n0.844152 0.562111 0.000000 Nb\n0.848097 0.562212 0.500000 Nb\n0.220077 0.051965 0.765943 Nb\n0.220077 0.051965 0.234057 Nb\n0.948035 0.168112 0.765943 Nb\n0.948035 0.168112 0.234057 Nb\n0.831888 0.779923 0.765943 Nb\n0.831888 0.779923 0.234057 Nb\n0.333333 0.666667 0.000000 Tl\n0.397406 0.004287 0.000000 Te\n0.388382 0.004881 0.500000 Te\n0.995713 0.393118 0.000000 Te\n0.995119 0.383500 0.500000 Te\n0.606882 0.602594 0.000000 Te\n0.616500 0.611618 0.500000 Te\n0.269430 0.333845 0.751622 Te\n0.269430 0.333845 0.248378 Te\n0.666155 0.935585 0.751622 Te\n0.666155 0.935585 0.248378 Te\n0.064415 0.730570 0.751622 Te\n0.064415 0.730570 0.248378 Te\n0.000000 0.000000 0.500000 Te\n0.666667 0.333333 0.748988 Te\n0.666667 0.333333 0.251012 Te\n0.000000 0.000000 0.000000 As\n",
"nsites": 29,
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"elements": [
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"As"
],
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"volume": 727.6542055691224,
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"formula_full": "Nb12 Tl1 Te15 As1",
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"formula_anonymous": "ABC12D15",
"energy": -194.89517086,
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"updated_at": "2021-11-28T01:35:46.509000Z",
"spacegroup": 174
},
{
"id": "mp-36252",
"created_at": "2022-09-04T14:46:09.628804Z",
"structure_string": "Nd5 Cu1 Se8\n1.0\n-4.399498 4.399498 4.537259\n4.399498 -4.399498 4.537259\n4.399498 4.399498 -4.537259\nNd Cu Se\n5 1 8\ndirect\n0.379273 0.760605 0.877396 Nd\n0.498123 0.620727 0.381332 Nd\n0.883209 0.501877 0.122604 Nd\n0.750000 0.250000 0.500000 Nd\n0.239395 0.116791 0.618668 Nd\n0.000000 0.000000 0.000000 Cu\n0.261998 0.890886 0.240049 Se\n0.761407 0.865485 0.258942 Se\n0.134515 0.393457 0.895923 Se\n0.978051 0.738002 0.628888 Se\n0.606543 0.502465 0.741058 Se\n0.497535 0.238593 0.104077 Se\n0.109114 0.349163 0.371112 Se\n0.650837 0.021949 0.759951 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.69554976591437,
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"volume": 351.2851663521961,
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"formula_full": "Nd5 Cu1 Se8",
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{
"id": "mp-28037",
"created_at": "2022-09-04T14:47:44.318255Z",
"structure_string": "Mo12 S6 Br12\n1.0\n3.355395 -9.296535 0.000000\n3.355395 9.296535 0.000000\n0.000000 0.000000 12.065929\nMo S Br\n12 6 12\ndirect\n0.744292 0.744292 0.938481 Mo\n0.744292 0.744292 0.561519 Mo\n0.255708 0.255708 0.438481 Mo\n0.255708 0.255708 0.061519 Mo\n0.012341 0.155718 0.898165 Mo\n0.155718 0.012341 0.601835 Mo\n0.987659 0.844282 0.398165 Mo\n0.844282 0.987659 0.101835 Mo\n0.987659 0.844282 0.101835 Mo\n0.844282 0.987659 0.398165 Mo\n0.012341 0.155718 0.601835 Mo\n0.155718 0.012341 0.898165 Mo\n0.380911 0.380911 0.628064 S\n0.380911 0.380911 0.871936 S\n0.619089 0.619089 0.128064 S\n0.619089 0.619089 0.371936 S\n0.911619 0.911619 0.750000 S\n0.088381 0.088381 0.250000 S\n0.974072 0.631125 0.250000 Br\n0.631125 0.974072 0.250000 Br\n0.025928 0.368875 0.750000 Br\n0.368875 0.025928 0.750000 Br\n0.110807 0.395057 0.063454 Br\n0.395057 0.110807 0.436546 Br\n0.395057 0.110807 0.063454 Br\n0.110807 0.395057 0.436546 Br\n0.604943 0.889193 0.563454 Br\n0.889193 0.604943 0.936546 Br\n0.604943 0.889193 0.936546 Br\n0.889193 0.604943 0.563454 Br\n",
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"formula_full": "Mo12 S6 Br12",
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{
"id": "mp-1183510",
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"structure_string": "Ca3 Os1\n1.0\n0.000000 3.688546 3.688546\n3.688546 0.000000 3.688546\n3.688546 3.688546 0.000000\nCa Os\n3 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Os\n",
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"updated_at": "2021-11-28T01:37:50.476000Z",
"spacegroup": 225
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{
"id": "mp-865171",
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"structure_string": "Yb2 Hg6\n1.0\n3.337727 -5.781113 0.000000\n3.337727 5.781113 0.000000\n0.000000 0.000000 5.201621\nYb Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.250000 Yb\n0.165698 0.331395 0.250000 Hg\n0.668605 0.834302 0.250000 Hg\n0.165698 0.834302 0.250000 Hg\n0.834302 0.668605 0.750000 Hg\n0.331395 0.165698 0.750000 Hg\n0.834302 0.165698 0.750000 Hg\n",
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"formula_full": "Yb2 Hg6",
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{
"id": "mp-972960",
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"structure_string": "La2 Ir1 Au1\n1.0\n0.000000 3.688567 3.688567\n3.688567 0.000000 3.688567\n3.688567 3.688567 0.000000\nLa Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
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"spacegroup": 225
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{
"id": "mp-9937",
"created_at": "2022-09-04T14:42:21.396127Z",
"structure_string": "U2 Sb2 Se2\n1.0\n4.171424 0.000000 0.000000\n0.000000 4.171424 0.000000\n0.000000 0.000000 8.652244\nU Sb Se\n2 2 2\ndirect\n0.000000 0.500000 0.705491 U\n0.500000 0.000000 0.294509 U\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.365443 Se\n0.500000 0.000000 0.634557 Se\n",
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{
"id": "mp-1180984",
"created_at": "2022-09-04T14:43:13.204197Z",
"structure_string": "K3 B12 H12 Br1\n1.0\n7.035162 4.304591 3.630406\n-5.483064 6.347049 6.295010\n-3.193663 -7.279918 3.636943\nK B H Br\n3 12 12 1\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.840888 0.591362 0.000000 B\n0.080489 0.557048 0.888059 B\n0.192430 0.557048 0.111941 B\n0.159112 0.408638 0.000000 B\n0.919511 0.442952 0.111941 B\n0.807570 0.442952 0.888059 B\n0.044940 0.577172 0.189500 B\n0.855439 0.577172 0.810500 B\n0.005068 0.332750 0.000000 B\n0.955060 0.422828 0.810500 B\n0.144561 0.422828 0.189500 B\n0.994932 0.667250 0.000000 B\n0.750497 0.385027 0.000000 H\n0.160601 0.898499 0.657433 H\n0.503168 0.898500 0.342567 H\n0.249503 0.614973 0.000000 H\n0.839399 0.101501 0.342567 H\n0.496832 0.101500 0.657433 H\n0.163598 0.891253 0.572450 H\n0.591148 0.891253 0.427550 H\n0.010374 0.781381 0.000000 H\n0.836402 0.108747 0.427550 H\n0.408852 0.108747 0.572450 H\n0.989626 0.218619 0.000000 H\n0.000000 0.000000 0.000000 Br\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"Br"
],
"chemical_system": "B-Br-H-K",
"density": 0.8012588418761337,
"density_atomic": 0.03985185418834763,
"volume": 702.6021892900276,
"volume_molar": 15.111318864959681,
"formula_full": "K3 B12 H12 Br1",
"formula_reduced": "K3B12H12Br",
"formula_anonymous": "AB3C12D12",
"energy": -116.31529846,
"energy_per_atom": -4.154117802142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.78129846000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2912975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.146000Z",
"spacegroup": 12
},
{
"id": "mp-568042",
"created_at": "2022-09-04T14:39:16.883035Z",
"structure_string": "Np3 Tl1\n1.0\n4.647348 0.000000 0.000000\n0.000000 4.647348 0.000000\n0.000000 0.000000 4.647348\nNp Tl\n3 1\ndirect\n0.000000 0.500000 0.500000 Np\n0.500000 0.000000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Np",
"Tl"
],
"chemical_system": "Np-Tl",
"density": 15.143856986109071,
"density_atomic": 0.03985147574843213,
"volume": 100.372694483149,
"volume_molar": 15.11146236594997,
"formula_full": "Np3 Tl1",
"formula_reduced": "Np3Tl",
"formula_anonymous": "AB3",
"energy": -39.04967899,
"energy_per_atom": -9.7624197475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.04967899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.442217,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.729000Z",
"spacegroup": 221
},
{
"id": "mp-1224167",
"created_at": "2022-09-04T14:40:20.502220Z",
"structure_string": "In2 Ga1 S4\n1.0\n1.991914 -3.450097 0.000000\n1.991914 3.450097 0.000000\n0.000000 0.000000 12.779783\nIn Ga S\n2 1 4\ndirect\n0.666667 0.333333 0.007592 In\n0.000000 0.000000 0.696319 In\n0.333333 0.666667 0.304361 Ga\n0.000000 0.000000 0.891607 S\n0.333333 0.666667 0.121794 S\n0.000000 0.000000 0.364450 S\n0.333333 0.666667 0.613877 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"In",
"Ga",
"S"
],
"chemical_system": "Ga-In-S",
"density": 4.042506494175424,
"density_atomic": 0.03985131670408947,
"volume": 175.65291636353066,
"volume_molar": 15.111522674938415,
"formula_full": "In2 Ga1 S4",
"formula_reduced": "In2GaS4",
"formula_anonymous": "AB2C4",
"energy": -30.43753545,
"energy_per_atom": -4.34821935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.42553545,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.445000Z",
"spacegroup": 156
}
]
}