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{
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"results": [
{
"id": "mp-850978",
"created_at": "2022-09-04T14:39:34.901070Z",
"structure_string": "V2 Fe2 O8\n1.0\n-2.942540 3.094925 3.932434\n2.942540 -3.094925 3.932434\n2.942540 3.094925 -3.932434\nV Fe O\n2 2 8\ndirect\n0.637579 0.387579 0.250000 V\n0.362421 0.612421 0.750000 V\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.752946 0.233734 0.980787 O\n0.726369 0.258056 0.468313 O\n0.289744 0.258056 0.031687 O\n0.247054 0.227841 0.480787 O\n0.752946 0.772159 0.519213 O\n0.710256 0.741944 0.968313 O\n0.273631 0.741944 0.531687 O\n0.247054 0.766266 0.019213 O\n",
"nsites": 12,
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"elements": [
"V",
"Fe",
"O"
],
"chemical_system": "Fe-O-V",
"density": 3.959429281114222,
"density_atomic": 0.08376976709790496,
"volume": 143.2497715551141,
"volume_molar": 7.188919067856177,
"formula_full": "V2 Fe2 O8",
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"formula_anonymous": "ABC4",
"energy": -98.76418137000002,
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"updated_at": "2021-11-28T01:34:44.089000Z",
"spacegroup": 74
},
{
"id": "mp-772559",
"created_at": "2022-09-04T14:48:24.600913Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n5.011755 0.000000 0.000000\n-0.333407 8.648422 0.000000\n-0.018838 -0.155988 13.306189\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.751889 0.912050 0.376575 Na\n0.252791 0.752977 0.999319 Na\n0.746191 0.916353 0.864043 Li\n0.229140 0.729734 0.761758 Li\n0.224238 0.733234 0.488983 Li\n0.223137 0.727648 0.267722 Li\n0.770878 0.267782 0.734949 Li\n0.774571 0.264197 0.512151 Li\n0.772773 0.264364 0.240080 Li\n0.770549 0.265566 0.013199 Li\n0.257675 0.089902 0.131848 Li\n0.258441 0.085070 0.626623 Li\n0.773857 0.646229 0.626654 Mn\n0.772510 0.643350 0.126238 Mn\n0.223154 0.353070 0.874514 Mn\n0.229000 0.351326 0.375486 Mn\n0.712253 0.583495 0.375524 P\n0.707445 0.591155 0.872656 P\n0.287241 0.409009 0.626047 P\n0.286512 0.406600 0.126310 P\n0.726959 0.960439 0.622603 C\n0.731172 0.960945 0.127749 C\n0.265978 0.046739 0.375674 C\n0.279476 0.042902 0.868387 C\n0.347283 0.900123 0.858688 O\n0.278312 0.896278 0.376427 O\n0.977925 0.921317 0.126057 O\n0.974547 0.921322 0.622462 O\n0.539485 0.855542 0.132772 O\n0.536092 0.853795 0.620296 O\n0.782621 0.686332 0.968991 O\n0.828067 0.689082 0.784878 O\n0.824880 0.673595 0.468682 O\n0.819420 0.675666 0.283689 O\n0.396958 0.579324 0.861708 O\n0.399055 0.584194 0.376466 O\n0.195751 0.578974 0.627203 O\n0.192436 0.575395 0.132914 O\n0.808291 0.423518 0.874561 O\n0.796325 0.412822 0.373095 O\n0.600519 0.415796 0.627155 O\n0.599297 0.414262 0.123835 O\n0.178227 0.311966 0.715772 O\n0.183151 0.315981 0.532594 O\n0.188372 0.306945 0.216543 O\n0.174462 0.316921 0.032816 O\n0.468088 0.150809 0.874810 O\n0.482190 0.134335 0.375598 O\n0.030592 0.078976 0.872004 O\n0.037050 0.111487 0.374879 O\n0.668614 0.105919 0.125220 O\n0.664161 0.105190 0.624790 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7497969043416863,
"density_atomic": 0.09016187830311483,
"volume": 576.7404248742625,
"volume_molar": 6.679253885721182,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.29353201,
"energy_per_atom": -7.313337154038461,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -354.38553201,
"band_gap": 3.2964,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:29.668000Z",
"spacegroup": 1
},
{
"id": "mp-570268",
"created_at": "2022-09-04T14:48:24.429640Z",
"structure_string": "Mn2 Sb2 Se4 I2\n1.0\n2.031411 6.733011 0.000000\n-2.031411 6.733011 0.000000\n0.000000 0.293163 10.194269\nMn Sb Se I\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.292561 0.292561 0.316873 Sb\n0.707439 0.707439 0.683127 Sb\n0.926852 0.926852 0.259470 Se\n0.636562 0.636562 0.444155 Se\n0.073148 0.073148 0.740530 Se\n0.363438 0.363438 0.555845 Se\n0.366567 0.366567 0.925200 I\n0.633433 0.633433 0.074800 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mn",
"Sb",
"Se",
"I"
],
"chemical_system": "I-Mn-Sb-Se",
"density": 5.496405644642396,
"density_atomic": 0.035859711500243655,
"volume": 278.8644855643095,
"volume_molar": 16.7936118503326,
"formula_full": "Mn2 Sb2 Se4 I2",
"formula_reduced": "MnSbSe2I",
"formula_anonymous": "ABCD2",
"energy": -49.7478155,
"energy_per_atom": -4.97478155,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -47.1018155,
"band_gap": 0.5351999999999997,
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"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:57.155000Z",
"spacegroup": 12
},
{
"id": "mp-774430",
"created_at": "2022-09-04T14:48:15.568944Z",
"structure_string": "Li4 Mn2 F8\n1.0\n1.488183 -4.828663 0.000000\n1.488183 4.828663 0.000000\n0.000000 0.000000 9.901723\nLi Mn F\n4 2 8\ndirect\n0.625732 0.374268 0.438901 Li\n0.625732 0.374268 0.061099 Li\n0.374268 0.625732 0.561099 Li\n0.374268 0.625732 0.938901 Li\n0.881967 0.118033 0.250000 Mn\n0.118033 0.881967 0.750000 Mn\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.541627 0.458373 0.250000 F\n0.721037 0.278963 0.618054 F\n0.721037 0.278963 0.881946 F\n0.458373 0.541627 0.750000 F\n0.278963 0.721037 0.118054 F\n0.278963 0.721037 0.381946 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.3795946390324043,
"density_atomic": 0.09837936877608182,
"volume": 142.30625967793063,
"volume_molar": 6.121345191497219,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -83.70533179,
"energy_per_atom": -5.978952270714286,
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"is_stable": null,
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"band_gap": 4.3323,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.321000Z",
"spacegroup": 63
},
{
"id": "mp-557942",
"created_at": "2022-09-04T14:41:18.398120Z",
"structure_string": "Sr2 Fe6 P6 O26\n1.0\n6.434141 0.000000 0.000000\n0.000000 7.702451 0.000000\n0.000000 1.739311 10.330438\nSr Fe P O\n2 6 6 26\ndirect\n0.250000 0.336299 0.701220 Sr\n0.750000 0.663701 0.298780 Sr\n0.250000 0.789357 0.058234 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.210643 0.941766 Fe\n0.250000 0.350502 0.301928 Fe\n0.750000 0.649498 0.698072 Fe\n0.500000 0.000000 0.500000 Fe\n0.250000 0.216252 0.019088 P\n0.750000 0.783748 0.980912 P\n0.750000 0.312350 0.616496 P\n0.750000 0.253163 0.262969 P\n0.250000 0.746837 0.737031 P\n0.250000 0.687650 0.383504 P\n0.250000 0.800393 0.871439 O\n0.750000 0.079322 0.367201 O\n0.059253 0.249558 0.925870 O\n0.938399 0.367419 0.287683 O\n0.559253 0.750442 0.074130 O\n0.447775 0.790856 0.408006 O\n0.561601 0.367419 0.287683 O\n0.250000 0.122352 0.410379 O\n0.940747 0.750442 0.074130 O\n0.250000 0.024164 0.092434 O\n0.947775 0.209144 0.591994 O\n0.061601 0.632581 0.712317 O\n0.052225 0.790856 0.408006 O\n0.750000 0.348830 0.759611 O\n0.250000 0.345001 0.114995 O\n0.552225 0.209144 0.591994 O\n0.438399 0.632581 0.712317 O\n0.750000 0.503557 0.541984 O\n0.750000 0.199607 0.128561 O\n0.250000 0.920678 0.632799 O\n0.250000 0.496443 0.458016 O\n0.750000 0.877648 0.589621 O\n0.440747 0.249558 0.925870 O\n0.750000 0.975836 0.907566 O\n0.750000 0.654999 0.885005 O\n0.250000 0.651170 0.240389 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sr",
"density": 3.607190865204056,
"density_atomic": 0.07813070401530368,
"volume": 511.9626208944064,
"volume_molar": 7.707777417211581,
"formula_full": "Sr2 Fe6 P6 O26",
"formula_reduced": "SrFe3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -316.00078579,
"energy_per_atom": -7.90001964475,
"energy_above_hull": null,
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"band_gap": 2.0126,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.683000Z",
"spacegroup": 11
},
{
"id": "mp-32027",
"created_at": "2022-09-04T14:39:24.336259Z",
"structure_string": "Li4 Mn6 P8 O28\n1.0\n5.360708 0.000000 0.000000\n2.068550 6.312817 0.000000\n2.023305 1.785814 15.997282\nLi Mn P O\n4 6 8 28\ndirect\n0.925985 0.783260 0.004507 Li\n0.355052 0.690717 0.116578 Li\n0.074015 0.216740 0.995493 Li\n0.644948 0.309283 0.883422 Li\n0.255436 0.970928 0.331798 Mn\n0.744564 0.029072 0.668202 Mn\n0.963997 0.381393 0.186751 Mn\n0.036003 0.618607 0.813249 Mn\n0.837298 0.708804 0.424058 Mn\n0.162702 0.291196 0.575942 Mn\n0.167204 0.092334 0.790644 P\n0.563720 0.243245 0.073301 P\n0.370696 0.443012 0.317945 P\n0.717996 0.217190 0.461118 P\n0.436280 0.756755 0.926699 P\n0.629304 0.556988 0.682055 P\n0.832796 0.907666 0.209356 P\n0.282004 0.782810 0.538882 P\n0.326638 0.139654 0.709538 O\n0.577884 0.158743 0.545920 O\n0.599349 0.468848 0.257749 O\n0.605204 0.053660 0.150201 O\n0.891744 0.023227 0.418710 O\n0.865410 0.379217 0.465073 O\n0.978673 0.713980 0.160296 O\n0.283273 0.859656 0.004809 O\n0.219474 0.304322 0.290339 O\n0.737443 0.678180 0.928230 O\n0.467819 0.322697 0.407022 O\n0.977585 0.964564 0.782706 O\n0.673362 0.860346 0.290462 O\n0.716727 0.140344 0.995191 O\n0.780526 0.695678 0.709661 O\n0.394796 0.946340 0.849799 O\n0.400651 0.531152 0.742251 O\n0.182908 0.659634 0.339142 O\n0.134590 0.620783 0.534927 O\n0.322209 0.584440 0.907806 O\n0.677791 0.415560 0.092194 O\n0.021327 0.286020 0.839704 O\n0.022415 0.035436 0.217294 O\n0.817092 0.340366 0.660858 O\n0.422116 0.841257 0.454080 O\n0.532181 0.677303 0.592978 O\n0.108256 0.976773 0.581290 O\n0.262557 0.321820 0.071770 O\n",
"nsites": 46,
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"elements": [
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"Mn",
"P",
"O"
],
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"density": 3.2303843408371553,
"density_atomic": 0.08497012937305089,
"volume": 541.3667172147364,
"volume_molar": 7.087362117057081,
"formula_full": "Li4 Mn6 P8 O28",
"formula_reduced": "Li2Mn3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -364.30353429,
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"updated_at": "2021-11-28T01:34:23.175000Z",
"spacegroup": 2
},
{
"id": "mp-1522081",
"created_at": "2022-09-04T14:44:06.410072Z",
"structure_string": "Sr1 Eu1 Y1 Fe1 O6\n1.0\n0.000000 -4.044078 -4.044078\n4.044078 0.000000 -4.044078\n4.044078 -4.044078 -0.000000\nSr Eu Y Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Y\n0.000000 -0.000000 0.000000 Fe\n0.766063 0.233937 0.233937 O\n0.233937 0.766063 0.766063 O\n0.766063 0.233937 0.766063 O\n0.233937 0.766063 0.233937 O\n0.766063 0.766063 0.233937 O\n0.233937 0.233937 0.766063 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Eu",
"Y",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-O-Sr-Y",
"density": 6.029778708529167,
"density_atomic": 0.07559819634254979,
"volume": 132.2782881576711,
"volume_molar": 7.965984707773367,
"formula_full": "Sr1 Eu1 Y1 Fe1 O6",
"formula_reduced": "SrEuYFeO6",
"formula_anonymous": "ABCDE6",
"energy": -83.66177261000001,
"energy_per_atom": -8.366177261,
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"updated_at": "2021-11-28T01:36:30.463000Z",
"spacegroup": 216
},
{
"id": "mp-1176964",
"created_at": "2022-09-04T14:44:04.569832Z",
"structure_string": "Li6 Mn1 V3 P6 O24\n1.0\n8.456037 0.000000 0.000000\n3.932446 7.645556 0.000000\n4.092254 2.546968 7.178929\nLi Mn V P O\n6 1 3 6 24\ndirect\n0.255220 0.125444 0.841827 Li\n0.996893 0.501109 0.999291 Li\n0.127568 0.257892 0.340518 Li\n0.871731 0.741498 0.661646 Li\n0.499313 0.999841 0.500648 Li\n0.742300 0.873596 0.158740 Li\n0.856021 0.362459 0.850781 Mn\n0.635991 0.145414 0.644860 V\n0.362972 0.854764 0.354951 V\n0.146327 0.636429 0.142844 V\n0.550443 0.752789 0.963092 P\n0.949836 0.048833 0.248346 P\n0.247911 0.450103 0.537028 P\n0.749851 0.548880 0.463977 P\n0.051729 0.948764 0.749752 P\n0.452895 0.249896 0.036198 P\n0.465817 0.187652 0.889033 O\n0.030575 0.108929 0.798489 O\n0.617278 0.319666 0.974397 O\n0.763138 0.062494 0.416654 O\n0.747742 0.612338 0.924050 O\n0.393487 0.255639 0.579014 O\n0.081317 0.453965 0.728096 O\n0.116437 0.021367 0.298659 O\n0.062221 0.762067 0.916865 O\n0.681741 0.385754 0.526563 O\n0.458422 0.086161 0.225717 O\n0.810592 0.538019 0.612609 O\n0.185926 0.464286 0.388979 O\n0.540036 0.917265 0.774308 O\n0.315644 0.612123 0.479355 O\n0.941715 0.234099 0.078817 O\n0.883503 0.978875 0.700970 O\n0.913617 0.544366 0.274573 O\n0.604288 0.744223 0.422028 O\n0.256337 0.395131 0.076964 O\n0.238115 0.935029 0.580976 O\n0.387624 0.681274 0.024680 O\n0.976576 0.884180 0.201704 O\n0.530849 0.817388 0.112003 O\n",
"nsites": 40,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
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"density": 2.931047790136588,
"density_atomic": 0.08618355113392383,
"volume": 464.12568841405147,
"volume_molar": 6.987575564903298,
"formula_full": "Li6 Mn1 V3 P6 O24",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -305.182279,
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"updated_at": "2021-11-28T01:36:29.282000Z",
"spacegroup": 1
},
{
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{
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{
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"structure_string": "V2 Fe2 H4 O10\n1.0\n5.560572 0.000000 0.000000\n-1.687698 5.454601 0.000000\n-0.594568 -1.474215 6.578874\nV Fe H O\n2 2 4 10\ndirect\n0.257935 0.620962 0.755810 V\n0.742065 0.379038 0.244190 V\n0.636221 0.216720 0.699283 Fe\n0.363779 0.783280 0.300717 Fe\n0.080031 0.113318 0.703912 H\n0.919969 0.886682 0.296088 H\n0.873982 0.850328 0.711800 H\n0.126018 0.149672 0.288200 H\n0.647372 0.638812 0.330593 O\n0.623494 0.262246 0.993793 O\n0.376506 0.737754 0.006207 O\n0.352628 0.361188 0.669407 O\n0.377827 0.861607 0.617930 O\n0.908710 0.033904 0.737590 O\n0.075150 0.470829 0.278394 O\n0.924850 0.529171 0.721606 O\n0.091290 0.966096 0.262410 O\n0.622173 0.138393 0.382070 O\n",
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{
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"structure_string": "Li4 V2 Cr2 P8 O28\n1.0\n8.225189 0.000000 0.000000\n0.000000 7.147603 0.000000\n0.000000 3.549062 9.064481\nLi V Cr P O\n4 2 2 8 28\ndirect\n0.637335 0.676669 0.499651 Li\n0.137335 0.323331 0.500349 Li\n0.637328 0.675771 0.001167 Li\n0.137328 0.324229 0.998833 Li\n0.000684 0.729183 0.493325 V\n0.500684 0.270817 0.506675 V\n0.999929 0.727610 0.993550 Cr\n0.499929 0.272390 0.006450 Cr\n0.215403 0.913434 0.687904 P\n0.320221 0.521402 0.689714 P\n0.820221 0.478598 0.310286 P\n0.216869 0.914930 0.185220 P\n0.715403 0.086566 0.312096 P\n0.319398 0.523109 0.187986 P\n0.819398 0.476891 0.812014 P\n0.716869 0.085070 0.814780 P\n0.347655 0.753152 0.670863 O\n0.065030 0.916797 0.592955 O\n0.820334 0.605469 0.646871 O\n0.156012 0.505036 0.621345 O\n0.462848 0.481795 0.602260 O\n0.677568 0.146519 0.651536 O\n0.303216 0.114631 0.627325 O\n0.803216 0.885369 0.372675 O\n0.177568 0.853481 0.348464 O\n0.962848 0.518205 0.397740 O\n0.656012 0.494964 0.378655 O\n0.320334 0.394531 0.353129 O\n0.565030 0.083203 0.407045 O\n0.847655 0.246848 0.329137 O\n0.348775 0.753673 0.170115 O\n0.066531 0.917288 0.091616 O\n0.821871 0.606761 0.145378 O\n0.153795 0.509581 0.119107 O\n0.461744 0.481609 0.101798 O\n0.675420 0.147412 0.149443 O\n0.306454 0.116500 0.125682 O\n0.806454 0.883500 0.874318 O\n0.175420 0.852588 0.850557 O\n0.961744 0.518391 0.898202 O\n0.653795 0.490419 0.880893 O\n0.321871 0.393239 0.854622 O\n0.566531 0.082712 0.908384 O\n0.848775 0.246327 0.829885 O\n",
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]
}