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"results": [
{
"id": "mp-698668",
"created_at": "2022-09-04T14:41:05.905647Z",
"structure_string": "Nb3 Zn1 Fe3 O12 F2\n1.0\n4.727394 0.000000 0.000000\n-0.055470 5.165413 0.000000\n-0.060699 -0.537222 11.018621\nNb Zn Fe O F\n3 1 3 12 2\ndirect\n0.508894 0.715153 0.839102 Nb\n0.510527 0.769575 0.337664 Nb\n0.081361 0.808962 0.620385 Nb\n0.497600 0.250814 0.180108 Zn\n0.018687 0.267153 0.400817 Fe\n0.037915 0.240078 0.882966 Fe\n0.033906 0.782305 0.093432 Fe\n0.762991 0.929174 0.933769 O\n0.765758 0.964506 0.442133 O\n0.711914 0.797691 0.673845 O\n0.724242 0.913133 0.185038 O\n0.705900 0.403917 0.839986 O\n0.729122 0.447829 0.317134 O\n0.219398 0.536367 0.702811 O\n0.233080 0.011643 0.773857 O\n0.268348 0.580013 0.192469 O\n0.256446 0.066214 0.299429 O\n0.211269 0.581800 0.948013 O\n0.220638 0.625038 0.456918 O\n0.225878 0.104214 0.038029 F\n0.226127 0.146422 0.547095 F\n",
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"formula_full": "Nb3 Zn1 Fe3 O12 F2",
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{
"id": "mp-1072744",
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"structure_string": "Hf4 Bi2\n1.0\n1.886802 6.058874 0.000000\n-1.886802 6.058874 0.000000\n0.000000 2.349384 6.239334\nHf Bi\n4 2\ndirect\n0.163935 0.163935 0.910241 Hf\n0.836065 0.836065 0.089759 Hf\n0.496722 0.496722 0.235094 Hf\n0.503278 0.503278 0.764906 Hf\n0.843139 0.843139 0.608474 Bi\n0.156861 0.156861 0.391526 Bi\n",
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"volume": 142.65482956531724,
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"formula_full": "Hf4 Bi2",
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"updated_at": "2021-11-28T01:36:21.505000Z",
"spacegroup": 12
},
{
"id": "mp-1385922",
"created_at": "2022-09-04T14:40:00.708847Z",
"structure_string": "Ca1 Fe1 W1 O6\n1.0\n0.000000 3.916488 3.916488\n3.916488 0.000000 3.916488\n3.916488 3.916488 0.000000\nCa Fe W O\n1 1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 W\n0.503607 0.996393 0.503607 O\n0.996393 0.996393 0.503607 O\n0.503607 0.503607 0.996393 O\n0.503607 0.996393 0.996393 O\n0.996393 0.503607 0.996393 O\n0.996393 0.503607 0.503607 O\n",
"nsites": 9,
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"elements": [
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"O"
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"density": 5.193241929425383,
"density_atomic": 0.07490694981812104,
"volume": 120.14906523163187,
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"formula_full": "Ca1 Fe1 W1 O6",
"formula_reduced": "CaFeWO6",
"formula_anonymous": "ABCD6",
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"updated_at": "2021-11-28T01:34:46.853000Z",
"spacegroup": 216
},
{
"id": "mp-1223635",
"created_at": "2022-09-04T14:41:25.923496Z",
"structure_string": "K1 Mn8 O16\n1.0\n5.901834 0.000000 0.000000\n-1.478649 -7.048598 0.000000\n-1.465014 0.008470 -7.062330\nK Mn O\n1 8 16\ndirect\n0.000000 0.000000 0.000000 K\n0.575747 0.816884 0.482527 Mn\n0.076669 0.817114 0.486698 Mn\n0.923331 0.182886 0.513302 Mn\n0.424253 0.183116 0.517473 Mn\n0.166775 0.486305 0.182832 Mn\n0.666038 0.482680 0.182347 Mn\n0.333962 0.517320 0.817653 Mn\n0.833225 0.513695 0.817168 Mn\n0.673660 0.047260 0.640174 O\n0.169110 0.048695 0.642081 O\n0.830890 0.951305 0.357919 O\n0.326340 0.952740 0.359826 O\n0.651040 0.640845 0.952731 O\n0.146916 0.642152 0.951400 O\n0.853084 0.357848 0.048600 O\n0.348960 0.359155 0.047269 O\n0.977933 0.624806 0.290038 O\n0.478833 0.620902 0.292622 O\n0.521167 0.379098 0.707378 O\n0.022067 0.375194 0.709962 O\n0.666952 0.293207 0.379148 O\n0.166732 0.291206 0.376340 O\n0.833268 0.708794 0.623660 O\n0.333048 0.706793 0.620852 O\n",
"nsites": 25,
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"density": 4.152007977970463,
"density_atomic": 0.0850946525707102,
"volume": 293.7904938177639,
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"formula_full": "K1 Mn8 O16",
"formula_reduced": "KMn8O16",
"formula_anonymous": "AB8C16",
"energy": -201.0860905,
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"updated_at": "2021-11-28T01:35:24.767000Z",
"spacegroup": 2
},
{
"id": "mp-1407332",
"created_at": "2022-09-04T14:40:33.428542Z",
"structure_string": "La2 Zn1 Mo1 O6\n1.0\n4.851934 -2.897530 0.000000\n4.851934 2.897530 0.000000\n3.121556 0.000000 4.710927\nLa Zn Mo O\n2 1 1 6\ndirect\n0.750545 0.750545 0.750545 La\n0.249455 0.249455 0.249455 La\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Mo\n0.755656 0.339211 0.154052 O\n0.154052 0.755656 0.339211 O\n0.339211 0.154052 0.755656 O\n0.244344 0.660789 0.845948 O\n0.660789 0.845948 0.244344 O\n0.845948 0.244344 0.660789 O\n",
"nsites": 10,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "La-Mo-O-Zn",
"density": 6.70888853559429,
"density_atomic": 0.07549545450299833,
"volume": 132.45830581234327,
"volume_molar": 7.976825624330573,
"formula_full": "La2 Zn1 Mo1 O6",
"formula_reduced": "La2ZnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -80.43507139,
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"updated_at": "2021-11-28T01:34:57.586000Z",
"spacegroup": 148
},
{
"id": "mp-28162",
"created_at": "2022-09-04T14:47:14.452424Z",
"structure_string": "V6 Ni3 O18\n1.0\n4.866936 0.000000 0.000000\n-0.547183 7.240172 0.000000\n-0.020515 -1.887230 8.743345\nV Ni O\n6 3 18\ndirect\n0.883688 0.418113 0.736734 V\n0.116312 0.581887 0.263266 V\n0.548761 0.286058 0.391738 V\n0.451239 0.713942 0.608262 V\n0.547204 0.287012 0.033022 V\n0.452796 0.712988 0.966978 V\n0.992977 0.987451 0.833228 Ni\n0.007023 0.012549 0.166772 Ni\n0.000000 0.000000 0.500000 Ni\n0.789572 0.470582 0.245468 O\n0.210428 0.529418 0.754532 O\n0.295771 0.526914 0.422571 O\n0.704229 0.473086 0.577429 O\n0.295778 0.524261 0.085662 O\n0.704222 0.475739 0.914338 O\n0.364978 0.211247 0.200254 O\n0.635022 0.788753 0.799746 O\n0.657360 0.832421 0.107032 O\n0.342968 0.165644 0.489713 O\n0.657032 0.834356 0.510287 O\n0.169788 0.849759 0.640640 O\n0.830212 0.150241 0.359360 O\n0.893443 0.177394 0.698757 O\n0.106557 0.822606 0.301243 O\n0.831683 0.152990 0.019077 O\n0.168317 0.847010 0.980923 O\n0.342640 0.167579 0.892968 O\n",
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"elements": [
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],
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"formula_full": "V6 Ni3 O18",
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"formula_anonymous": "AB2C6",
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"updated_at": "2021-11-28T01:37:56.842000Z",
"spacegroup": 2
},
{
"id": "mp-1028558",
"created_at": "2022-09-04T14:43:51.348483Z",
"structure_string": "W4 Se2 S6\n1.0\n1.611215 -2.790707 0.000000\n1.611215 2.790707 0.000000\n0.000000 0.000000 38.470523\nW Se S\n4 2 6\ndirect\n0.333333 0.666667 0.092750 W\n0.333333 0.666667 0.469601 W\n0.666667 0.333333 0.280682 W\n0.666667 0.333333 0.659916 W\n0.666667 0.333333 0.424919 Se\n0.666667 0.333333 0.514229 Se\n0.333333 0.666667 0.321189 S\n0.333333 0.666667 0.700432 S\n0.666667 0.333333 0.052234 S\n0.666667 0.333333 0.133266 S\n0.333333 0.666667 0.240145 S\n0.333333 0.666667 0.619386 S\n",
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"volume": 345.9599489093567,
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"formula_full": "W4 Se2 S6",
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"energy": -96.52327168,
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"spacegroup": 156
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{
"id": "mp-773711",
"created_at": "2022-09-04T14:48:18.651169Z",
"structure_string": "Ti4 Sb2 P6 O24\n1.0\n7.832928 -4.346538 0.000000\n7.832928 4.346538 0.000000\n5.421009 0.000000 7.131607\nTi Sb P O\n4 2 6 24\ndirect\n0.148029 0.148029 0.148029 Ti\n0.351971 0.351971 0.351971 Ti\n0.648029 0.648029 0.648029 Ti\n0.851971 0.851971 0.851971 Ti\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.459201 0.750000 0.040799 P\n0.750000 0.040799 0.459201 P\n0.040799 0.459201 0.750000 P\n0.959201 0.540799 0.250000 P\n0.250000 0.959201 0.540799 P\n0.540799 0.250000 0.959201 P\n0.505053 0.300558 0.117375 O\n0.117375 0.505053 0.300558 O\n0.269809 0.918552 0.062588 O\n0.300558 0.117375 0.505053 O\n0.617375 0.800558 0.005053 O\n0.437412 0.581448 0.230191 O\n0.918552 0.062588 0.269809 O\n0.581448 0.230191 0.437412 O\n0.994947 0.382625 0.199442 O\n0.230191 0.437412 0.581448 O\n0.937412 0.730191 0.081448 O\n0.199442 0.994947 0.382625 O\n0.800558 0.005053 0.617375 O\n0.062588 0.269809 0.918552 O\n0.769809 0.562588 0.418552 O\n0.005053 0.617375 0.800558 O\n0.418552 0.769809 0.562588 O\n0.081448 0.937412 0.730191 O\n0.562588 0.418552 0.769809 O\n0.382625 0.199442 0.994947 O\n0.699442 0.882625 0.494947 O\n0.730191 0.081448 0.937412 O\n0.882625 0.494947 0.699442 O\n0.494947 0.699442 0.882625 O\n",
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"volume": 485.6070840656639,
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"formula_full": "Ti4 Sb2 P6 O24",
"formula_reduced": "Ti2Sb(PO4)3",
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"energy": -289.57012365,
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"spacegroup": 167
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{
"id": "mp-25773",
"created_at": "2022-09-04T14:46:35.666577Z",
"structure_string": "Mn16 Cl6 O20\n1.0\n-4.765313 4.765313 6.562862\n4.765313 -4.765313 6.562862\n4.765313 4.765313 -6.562862\nMn Cl O\n16 6 20\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.000000 0.649622 0.649622 Mn\n0.649622 0.000000 0.649622 Mn\n0.350378 0.000000 0.350378 Mn\n0.000000 0.350378 0.350378 Mn\n0.998819 0.998819 0.350558 Mn\n0.648261 0.648261 0.649442 Mn\n0.001181 0.001181 0.649442 Mn\n0.648261 0.998819 0.000000 Mn\n0.998819 0.648261 0.000000 Mn\n0.001181 0.351739 0.000000 Mn\n0.351739 0.001181 0.000000 Mn\n0.351739 0.351739 0.350558 Mn\n0.303585 0.303585 0.000000 Cl\n0.696778 0.696778 0.393556 Cl\n0.696778 0.303222 0.000000 Cl\n0.303222 0.696778 0.000000 Cl\n0.303222 0.303222 0.606444 Cl\n0.696415 0.696415 0.000000 Cl\n0.100010 0.900243 0.199767 O\n0.700476 0.900243 0.800233 O\n0.099757 0.899990 0.800233 O\n0.900243 0.100010 0.199767 O\n0.900243 0.700476 0.800233 O\n0.899990 0.099757 0.800233 O\n0.299524 0.099757 0.199767 O\n0.099757 0.299524 0.199767 O\n0.401898 0.901898 0.500000 O\n0.901898 0.401898 0.500000 O\n0.598102 0.098102 0.500000 O\n0.098102 0.598102 0.500000 O\n0.594752 0.094752 0.189503 O\n0.905248 0.094752 0.500000 O\n0.594752 0.405248 0.500000 O\n0.094752 0.594752 0.189503 O\n0.094752 0.905248 0.500000 O\n0.405248 0.594752 0.500000 O\n0.905248 0.405248 0.810497 O\n0.405248 0.905248 0.810497 O\n",
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"formula_full": "Mn16 Cl6 O20",
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},
{
"id": "mp-1100775",
"created_at": "2022-09-04T14:43:56.478462Z",
"structure_string": "Sr1 Eu1 O3\n1.0\n4.383632 0.000000 0.000000\n0.000000 4.383632 0.000000\n0.000000 0.000000 4.383632\nSr Eu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1218529",
"created_at": "2022-09-04T14:48:14.196615Z",
"structure_string": "Sr4 Ti2 P4 O18\n1.0\n-6.178995 0.000000 2.966074\n0.013053 0.000000 -7.130241\n-3.082971 -8.006075 -2.082083\nSr Ti P O\n4 2 4 18\ndirect\n0.207015 0.956369 0.086244 Sr\n0.793259 0.042614 0.913756 Sr\n0.626589 0.376567 0.247947 Sr\n0.374536 0.624514 0.752053 Sr\n0.002378 0.984049 0.493824 Ti\n0.996202 0.477873 0.506176 Ti\n0.827162 0.576729 0.845578 P\n0.172740 0.422307 0.154422 P\n0.586817 0.836708 0.325838 P\n0.412655 0.162546 0.674162 P\n0.042828 0.795794 0.413210 O\n0.956039 0.209005 0.586790 O\n0.020070 0.482727 0.272578 O\n0.208769 0.244709 0.271240 O\n0.980009 0.515949 0.728760 O\n0.792648 0.755305 0.727422 O\n0.401854 0.640449 0.047512 O\n0.050357 0.312076 0.047268 O\n0.597625 0.359344 0.952732 O\n0.949366 0.687961 0.952488 O\n0.347947 0.621515 0.445960 O\n0.707779 0.931947 0.445660 O\n0.653439 0.377607 0.554340 O\n0.293907 0.067475 0.554040 O\n0.743475 0.781814 0.214027 O\n0.541934 0.003720 0.214565 O\n0.256500 0.218285 0.785435 O\n0.457502 0.995841 0.785973 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Sr-Ti",
"density": 4.04320921136298,
"density_atomic": 0.07945077403751842,
"volume": 352.4194740604765,
"volume_molar": 7.579713140561994,
"formula_full": "Sr4 Ti2 P4 O18",
"formula_reduced": "Sr2TiP2O9",
"formula_anonymous": "AB2C2D9",
"energy": -225.22581451,
"energy_per_atom": -8.043779089642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.85981451,
"band_gap": 2.8073,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.455000Z",
"spacegroup": 9
},
{
"id": "mp-1516666",
"created_at": "2022-09-04T14:39:59.274244Z",
"structure_string": "Ba2 Dy2 Nb2 Sn2 O12\n1.0\n5.937184 -0.035134 0.006262\n-0.037159 5.972507 0.020496\n0.008263 0.027949 8.491249\nBa Dy Nb Sn O\n2 2 2 2 12\ndirect\n0.504227 0.518809 0.250869 Ba\n0.495773 0.481191 0.749131 Ba\n-0.000000 0.500000 -0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.000000 -0.000000 Nb\n-0.000000 0.500000 0.500000 Nb\n0.003413 0.013684 0.252799 Sn\n0.996587 0.986316 0.747201 Sn\n0.232211 0.201222 0.949261 O\n0.273338 0.698722 0.519696 O\n0.767789 0.798778 0.050739 O\n0.726662 0.301278 0.480304 O\n0.302882 0.729122 0.973428 O\n0.196463 0.223719 0.543488 O\n0.697118 0.270878 0.026572 O\n0.803537 0.776281 0.456512 O\n0.408108 0.003438 0.235952 O\n0.053697 0.471081 0.264372 O\n0.591892 0.996562 0.764048 O\n0.946303 0.528919 0.735628 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Dy",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Dy-Nb-O-Sn",
"density": 6.700310515622372,
"density_atomic": 0.06642668854306889,
"volume": 301.0838028909518,
"volume_molar": 9.065845207827033,
"formula_full": "Ba2 Dy2 Nb2 Sn2 O12",
"formula_reduced": "BaDyNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -160.87601896,
"energy_per_atom": -8.043800948000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.63201896,
"band_gap": 1.7764000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.787000Z",
"spacegroup": 2
}
]
}