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"results": [
{
"id": "mp-757748",
"created_at": "2022-09-04T14:47:19.844896Z",
"structure_string": "Li12 Mn8 P12 O48\n1.0\n6.625608 7.258368 0.000000\n-6.625608 7.258368 0.000000\n0.000000 0.790914 9.722135\nLi Mn P O\n12 8 12 48\ndirect\n0.986347 0.505879 0.230226 Li\n0.619551 0.750375 0.797571 Li\n0.786359 0.562168 0.463483 Li\n0.765105 0.731151 0.178873 Li\n0.298842 0.926430 0.984305 Li\n0.009191 0.256761 0.380721 Li\n0.743239 0.990809 0.619279 Li\n0.073570 0.701158 0.015695 Li\n0.268849 0.234895 0.821127 Li\n0.437832 0.213641 0.536517 Li\n0.249625 0.380449 0.202429 Li\n0.494121 0.013653 0.769774 Li\n0.972500 0.269070 0.778915 Mn\n0.234523 0.968387 0.283175 Mn\n0.472820 0.527180 0.500000 Mn\n0.256676 0.743324 0.500000 Mn\n0.755267 0.244733 0.000000 Mn\n0.531002 0.468998 0.000000 Mn\n0.031613 0.765477 0.716825 Mn\n0.730930 0.027500 0.221085 Mn\n0.821269 0.944569 0.913414 P\n0.947093 0.827115 0.398442 P\n0.850344 0.561230 0.914350 P\n0.554044 0.827719 0.441332 P\n0.344652 0.676429 0.807575 P\n0.658101 0.313448 0.703940 P\n0.686552 0.341899 0.296060 P\n0.323571 0.655348 0.192425 P\n0.172281 0.445956 0.558668 P\n0.438770 0.149656 0.085650 P\n0.172885 0.052907 0.601558 P\n0.055431 0.178731 0.086586 P\n0.965693 0.875090 0.881963 O\n0.880187 0.963833 0.336655 O\n0.916168 0.829606 0.557006 O\n0.787908 0.906123 0.069060 O\n0.713574 0.908099 0.818306 O\n0.900030 0.699000 0.339104 O\n0.915958 0.624959 0.778933 O\n0.596447 0.894971 0.565613 O\n0.619976 0.871300 0.300892 O\n0.907681 0.604761 0.046822 O\n0.883633 0.400790 0.906958 O\n0.693805 0.595594 0.914312 O\n0.414789 0.798321 0.851929 O\n0.594755 0.667079 0.453000 O\n0.392459 0.861177 0.432837 O\n0.812655 0.406409 0.339478 O\n0.814899 0.302322 0.669885 O\n0.307440 0.812524 0.159567 O\n0.605235 0.451247 0.637397 O\n0.378322 0.664002 0.648132 O\n0.167273 0.891957 0.634125 O\n0.827150 0.104249 0.884076 O\n0.464588 0.601215 0.127099 O\n0.623072 0.324826 0.867354 O\n0.675174 0.376928 0.132646 O\n0.398785 0.535412 0.872901 O\n0.895751 0.172850 0.115924 O\n0.108043 0.832727 0.365875 O\n0.335998 0.621678 0.351868 O\n0.548753 0.394765 0.362603 O\n0.187476 0.692560 0.840433 O\n0.697678 0.185101 0.330115 O\n0.593591 0.187345 0.660522 O\n0.138823 0.607541 0.567163 O\n0.332921 0.405245 0.547000 O\n0.201679 0.585211 0.148071 O\n0.404406 0.306195 0.085688 O\n0.599210 0.116367 0.093042 O\n0.395239 0.092319 0.953178 O\n0.128700 0.380024 0.699108 O\n0.105029 0.403553 0.434387 O\n0.375041 0.084042 0.221067 O\n0.301000 0.099970 0.660896 O\n0.091901 0.286426 0.181694 O\n0.093877 0.212092 0.930940 O\n0.170394 0.083832 0.442994 O\n0.036167 0.119813 0.663345 O\n0.124910 0.034307 0.118037 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.952174553053268,
"density_atomic": 0.08555268090307468,
"volume": 935.0963541473881,
"volume_molar": 7.039102336047976,
"formula_full": "Li12 Mn8 P12 O48",
"formula_reduced": "Li3Mn2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -588.8579633500001,
"energy_per_atom": -7.360724541875001,
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"energy_uncorrected": -542.53796335,
"band_gap": 0.4855000000000002,
"is_gap_direct": true,
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"total_magnetization": 4.688797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.481000Z",
"spacegroup": 5
},
{
"id": "mp-9637",
"created_at": "2022-09-04T14:47:59.239209Z",
"structure_string": "K12 Np4 O8 F20\n1.0\n-4.641657 4.641657 9.191180\n4.641657 -4.641657 9.191180\n4.641657 4.641657 -9.191180\nK Np O F\n12 4 8 20\ndirect\n0.676348 0.151894 0.054792 K\n0.371556 0.926348 0.024453 K\n0.901894 0.347103 0.975547 K\n0.097103 0.621556 0.945208 K\n0.073652 0.098106 0.445208 K\n0.378444 0.323652 0.475547 K\n0.848106 0.902897 0.524453 K\n0.652897 0.628444 0.554792 K\n0.500000 0.500000 0.000000 K\n0.250000 0.750000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 K\n0.021255 0.521255 0.500000 Np\n0.271255 0.271255 0.000000 Np\n0.728745 0.728745 0.000000 Np\n0.478745 0.978745 0.500000 Np\n0.230819 0.464536 0.151976 O\n0.828843 0.480819 0.266283 O\n0.214536 0.562560 0.733717 O\n0.312560 0.078843 0.848024 O\n0.519181 0.785464 0.348024 O\n0.921157 0.769181 0.233717 O\n0.535464 0.687440 0.766283 O\n0.437440 0.171157 0.651976 O\n0.748649 0.067493 0.775819 F\n0.722830 0.998649 0.181155 F\n0.817493 0.541675 0.818845 F\n0.291675 0.972830 0.224181 F\n0.001351 0.182507 0.724181 F\n0.027170 0.251351 0.318845 F\n0.932507 0.708325 0.681155 F\n0.458325 0.277170 0.275819 F\n0.604642 0.104642 0.500000 F\n0.854642 0.854642 0.000000 F\n0.145358 0.145358 0.000000 F\n0.895358 0.395358 0.500000 F\n0.512579 0.388739 0.162895 F\n0.099683 0.762579 0.623840 F\n0.138739 0.475844 0.376160 F\n0.225844 0.349683 0.837105 F\n0.237421 0.861261 0.337105 F\n0.650317 0.487421 0.876160 F\n0.611261 0.774156 0.123840 F\n0.524156 0.900317 0.662895 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Np",
"O",
"F"
],
"chemical_system": "F-K-Np-O",
"density": 4.035847144697138,
"density_atomic": 0.055548882235204926,
"volume": 792.095146283868,
"volume_molar": 10.841155605077828,
"formula_full": "K12 Np4 O8 F20",
"formula_reduced": "K3NpO2F5",
"formula_anonymous": "AB2C3D5",
"energy": -287.22507203,
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"updated_at": "2021-11-28T01:38:28.446000Z",
"spacegroup": 88
},
{
"id": "mp-1093946",
"created_at": "2022-09-04T14:47:19.849825Z",
"structure_string": "Be1 Ge1 Ir2\n1.0\n-4.526279 5.027911 7.108587\n4.526279 -5.027911 7.108587\n4.526279 5.027911 -7.108587\nBe Ge Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Ge\n0.000000 0.245407 0.245407 Ir\n0.000000 0.754593 0.754593 Ir\n",
"nsites": 4,
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"elements": [
"Be",
"Ge",
"Ir"
],
"chemical_system": "Be-Ge-Ir",
"density": 1.1960329623685855,
"density_atomic": 0.00618141376735558,
"volume": 647.1011568784219,
"volume_molar": 97.42335631701746,
"formula_full": "Be1 Ge1 Ir2",
"formula_reduced": "BeGeIr2",
"formula_anonymous": "ABC2",
"energy": -15.28518345,
"energy_per_atom": -3.8212958625,
"energy_above_hull": null,
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"energy_uncorrected": -15.28518345,
"band_gap": 0.0199000000000006,
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"updated_at": "2021-11-28T01:38:01.397000Z",
"spacegroup": 71
},
{
"id": "mp-19508",
"created_at": "2022-09-04T14:47:59.422060Z",
"structure_string": "Sr4 Cr4 Si16 O40\n1.0\n7.558459 0.000000 0.000000\n0.000000 7.558459 0.000000\n0.000000 0.000000 15.855034\nSr Cr Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.587384 Cr\n0.000000 0.500000 0.912616 Cr\n0.000000 0.500000 0.412616 Cr\n0.500000 0.000000 0.087384 Cr\n0.175314 0.258598 0.651423 Si\n0.824686 0.741402 0.651423 Si\n0.258598 0.175314 0.848577 Si\n0.758598 0.324686 0.651423 Si\n0.241402 0.675314 0.651423 Si\n0.324686 0.758598 0.848577 Si\n0.675314 0.241402 0.848577 Si\n0.741402 0.824686 0.848577 Si\n0.324686 0.241402 0.348577 Si\n0.675314 0.758598 0.348577 Si\n0.241402 0.324686 0.151423 Si\n0.741402 0.175314 0.348577 Si\n0.258598 0.824686 0.348577 Si\n0.175314 0.741402 0.151423 Si\n0.824686 0.258598 0.151423 Si\n0.758598 0.675314 0.151423 Si\n0.257687 0.118122 0.586615 O\n0.742313 0.881878 0.586615 O\n0.118122 0.257687 0.913385 O\n0.618122 0.242313 0.586615 O\n0.381878 0.757687 0.586615 O\n0.242313 0.618122 0.913385 O\n0.757687 0.381878 0.913385 O\n0.881878 0.742313 0.913385 O\n0.242313 0.381878 0.413385 O\n0.757687 0.618122 0.413385 O\n0.381878 0.242313 0.086615 O\n0.881878 0.257687 0.413385 O\n0.118122 0.742313 0.413385 O\n0.257687 0.881878 0.086615 O\n0.742313 0.118122 0.086615 O\n0.252750 0.039651 0.367571 O\n0.618122 0.757687 0.086615 O\n0.752750 0.539651 0.632429 O\n0.460349 0.247250 0.867571 O\n0.960349 0.252750 0.632429 O\n0.039651 0.747250 0.632429 O\n0.252750 0.960349 0.867571 O\n0.747250 0.039651 0.867571 O\n0.539651 0.752750 0.867571 O\n0.712725 0.712725 0.250000 O\n0.787275 0.212725 0.250000 O\n0.212725 0.787275 0.250000 O\n0.287275 0.287275 0.250000 O\n0.787275 0.787275 0.750000 O\n0.712725 0.287275 0.750000 O\n0.287275 0.712725 0.750000 O\n0.212725 0.212725 0.750000 O\n0.960349 0.747250 0.132429 O\n0.752750 0.460349 0.132429 O\n0.247250 0.539651 0.132429 O\n0.460349 0.752750 0.367571 O\n0.539651 0.247250 0.367571 O\n0.039651 0.252750 0.132429 O\n0.747250 0.960349 0.367571 O\n0.247250 0.460349 0.632429 O\n",
"nsites": 64,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Cr-O-Si-Sr",
"density": 3.020800948171654,
"density_atomic": 0.07065554863924355,
"volume": 905.8028878492507,
"volume_molar": 8.52323826787919,
"formula_full": "Sr4 Cr4 Si16 O40",
"formula_reduced": "SrCr(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -533.0002336800001,
"energy_per_atom": -8.328128651250001,
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"updated_at": "2021-11-28T01:38:23.933000Z",
"spacegroup": 130
},
{
"id": "mp-1079541",
"created_at": "2022-09-04T14:47:59.429573Z",
"structure_string": "Zn1 Cu2 Sn1 S4\n1.0\n-2.731768 2.731768 5.452123\n2.731768 -2.731768 5.452123\n2.731768 2.731768 -5.452123\nZn Cu Sn S\n1 2 1 4\ndirect\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.362817 0.371476 0.475987 S\n0.895489 0.886831 0.524013 S\n0.113169 0.637183 0.008658 S\n0.628524 0.104511 0.991342 S\n",
"nsites": 8,
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"S"
],
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"volume": 162.7471016759615,
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"formula_full": "Zn1 Cu2 Sn1 S4",
"formula_reduced": "ZnCu2SnS4",
"formula_anonymous": "ABC2D4",
"energy": -35.67560105,
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"updated_at": "2021-11-28T01:38:27.363000Z",
"spacegroup": 82
},
{
"id": "mp-642804",
"created_at": "2022-09-04T14:47:59.490609Z",
"structure_string": "K1 Cu2 P2 H3 O8 F2\n1.0\n3.246575 4.593619 0.000000\n-3.246575 4.593619 0.000000\n0.000000 3.883210 6.971347\nK Cu P H O F\n1 2 2 3 8 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.434828 0.434828 0.760090 P\n0.565172 0.565172 0.239910 P\n0.000000 0.000000 0.500000 H\n0.795972 0.795972 0.706197 H\n0.204028 0.204028 0.293803 H\n0.311311 0.311311 0.686592 O\n0.688689 0.688689 0.313408 O\n0.335031 0.734061 0.727783 O\n0.734061 0.335031 0.727783 O\n0.664969 0.265939 0.272217 O\n0.265939 0.664969 0.272217 O\n0.151414 0.151414 0.434437 O\n0.848586 0.848586 0.565563 O\n0.319130 0.319130 0.992700 F\n0.680870 0.680870 0.007300 F\n",
"nsites": 18,
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"elements": [
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"H",
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"F"
],
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"updated_at": "2021-11-28T01:38:28.689000Z",
"spacegroup": 12
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{
"id": "mp-1105922",
"created_at": "2022-09-04T14:47:59.496613Z",
"structure_string": "Ba4 Dy2 Ga2 Te10\n1.0\n2.259357 -10.205678 0.000000\n2.259357 10.205678 0.000000\n0.000000 0.000000 14.318163\nBa Dy Ga Te\n4 2 2 10\ndirect\n0.127097 0.872903 0.820728 Ba\n0.872903 0.127097 0.320728 Ba\n0.121111 0.878889 0.182312 Ba\n0.878889 0.121111 0.682312 Ba\n0.204809 0.795191 0.520226 Dy\n0.795191 0.204809 0.020226 Dy\n0.440560 0.559440 0.923493 Ga\n0.559440 0.440560 0.423493 Ga\n0.351911 0.648089 0.502874 Te\n0.648089 0.351911 0.002874 Te\n0.296373 0.703627 0.164319 Te\n0.703627 0.296373 0.664319 Te\n0.312885 0.687115 0.866507 Te\n0.687115 0.312885 0.366507 Te\n0.501557 0.498443 0.763052 Te\n0.498443 0.501557 0.263052 Te\n0.045022 0.954978 0.531639 Te\n0.954978 0.045022 0.031639 Te\n",
"nsites": 18,
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"elements": [
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"density": 5.758294933640973,
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"volume": 660.3041375477908,
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"formula_full": "Ba4 Dy2 Ga2 Te10",
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},
{
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{
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