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{
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"results": [
{
"id": "mp-1389167",
"created_at": "2022-09-04T14:48:14.228271Z",
"structure_string": "Mg1 Cr4 O8\n1.0\n1.489531 7.076284 0.000000\n-1.489531 7.076284 0.000000\n0.000000 6.104914 7.121192\nMg Cr O\n1 4 8\ndirect\n0.665756 0.665756 0.801124 Mg\n0.366194 0.366194 0.436372 Cr\n0.859234 0.859234 0.793221 Cr\n0.158973 0.158973 0.163445 Cr\n0.650488 0.650488 0.504072 Cr\n0.142487 0.142487 0.383339 O\n0.544098 0.544098 0.244479 O\n0.466910 0.466910 0.715747 O\n0.858310 0.858310 0.588146 O\n0.832408 0.832408 0.341150 O\n0.214102 0.214102 0.900722 O\n0.165619 0.165619 0.648295 O\n0.780009 0.780009 0.049243 O\n",
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"volume": 150.11963219213754,
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"formula_full": "Mg1 Cr4 O8",
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{
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"created_at": "2022-09-04T14:43:10.584614Z",
"structure_string": "V6 P12 O40\n1.0\n5.126540 -6.702892 0.000000\n5.126540 6.702892 0.000000\n0.000000 0.000000 12.345891\nV P O\n6 12 40\ndirect\n0.761790 0.238210 0.500000 V\n0.139621 0.139621 0.750000 V\n0.705435 0.294565 0.000000 V\n0.294565 0.705435 0.500000 V\n0.860379 0.860379 0.250000 V\n0.238210 0.761790 0.000000 V\n0.743301 0.149738 0.764560 P\n0.369586 0.092499 0.431126 P\n0.850262 0.256699 0.235440 P\n0.301160 0.179422 0.973524 P\n0.179422 0.301160 0.526476 P\n0.092499 0.369586 0.068874 P\n0.907501 0.630414 0.568874 P\n0.820578 0.698840 0.026476 P\n0.698840 0.820578 0.473524 P\n0.149738 0.743301 0.735440 P\n0.630414 0.907501 0.931126 P\n0.256699 0.850262 0.264560 P\n0.740032 0.004693 0.461437 O\n0.852123 0.074373 0.223630 O\n0.672753 0.055243 0.005643 O\n0.925627 0.147877 0.776370 O\n0.259968 0.995307 0.961437 O\n0.359520 0.032930 0.307179 O\n0.691915 0.159268 0.648130 O\n0.995307 0.259968 0.538563 O\n0.529142 0.218075 0.451623 O\n0.944757 0.327247 0.994357 O\n0.840732 0.308085 0.351870 O\n0.697609 0.274142 0.839011 O\n0.220612 0.177809 0.435948 O\n0.725858 0.302391 0.160989 O\n0.471576 0.263770 0.013495 O\n0.177809 0.220612 0.064052 O\n0.260437 0.255756 0.865661 O\n0.255756 0.260437 0.634339 O\n0.781925 0.470858 0.548377 O\n0.736230 0.528424 0.986505 O\n0.032930 0.359520 0.192821 O\n0.967070 0.640480 0.692821 O\n0.263770 0.471576 0.486505 O\n0.218075 0.529142 0.048377 O\n0.004693 0.740032 0.038563 O\n0.744244 0.739563 0.134339 O\n0.739563 0.744244 0.365661 O\n0.822191 0.779388 0.564052 O\n0.528424 0.736230 0.513495 O\n0.274142 0.697609 0.660989 O\n0.779388 0.822191 0.935948 O\n0.302391 0.725858 0.339011 O\n0.159268 0.691915 0.851870 O\n0.055243 0.672753 0.494357 O\n0.470858 0.781925 0.951623 O\n0.308085 0.840732 0.148130 O\n0.640480 0.967070 0.807179 O\n0.074373 0.852123 0.276370 O\n0.327247 0.944757 0.505643 O\n0.147877 0.925627 0.723630 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 2.5780903150707344,
"density_atomic": 0.06835794327060266,
"volume": 848.4749134478848,
"volume_molar": 8.809716138124102,
"formula_full": "V6 P12 O40",
"formula_reduced": "V3(P3O10)2",
"formula_anonymous": "A3B6C20",
"energy": -469.95786716999993,
"energy_per_atom": -8.10272184775862,
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"energy_uncorrected": -432.27786717,
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"total_magnetization": 10.000913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.971000Z",
"spacegroup": 20
},
{
"id": "mp-1204881",
"created_at": "2022-09-04T14:48:01.931118Z",
"structure_string": "Cs2 Mn2 Ga4 P6 H8 O28\n1.0\n5.245322 6.878177 0.000000\n-5.245322 6.878177 0.000000\n0.000000 2.902167 8.516314\nCs Mn Ga P H O\n2 2 4 6 8 28\ndirect\n0.639763 0.360237 0.750000 Cs\n0.360237 0.639763 0.250000 Cs\n0.720353 0.279647 0.250000 Mn\n0.279647 0.720353 0.750000 Mn\n0.097229 0.246356 0.426369 Ga\n0.753644 0.902771 0.073631 Ga\n0.902771 0.753644 0.573631 Ga\n0.246356 0.097229 0.926369 Ga\n0.420385 0.162526 0.172545 P\n0.837474 0.579615 0.327455 P\n0.579615 0.837474 0.827455 P\n0.162526 0.420385 0.672545 P\n0.003528 0.996472 0.750000 P\n0.996472 0.003528 0.250000 P\n0.461753 0.217448 0.502637 H\n0.782552 0.538247 0.997363 H\n0.538247 0.782552 0.497363 H\n0.217448 0.461753 0.002637 H\n0.610184 0.072982 0.550829 H\n0.927018 0.389816 0.949171 H\n0.389816 0.927018 0.449171 H\n0.072982 0.610184 0.050829 H\n0.223970 0.324003 0.536623 O\n0.675997 0.776030 0.963377 O\n0.776030 0.675997 0.463377 O\n0.324003 0.223970 0.036623 O\n0.298334 0.122363 0.334112 O\n0.877637 0.701666 0.165888 O\n0.701666 0.877637 0.665888 O\n0.122363 0.298334 0.834112 O\n0.007662 0.463237 0.338953 O\n0.536763 0.992338 0.161047 O\n0.992338 0.536763 0.661047 O\n0.463237 0.007662 0.838953 O\n0.973639 0.146292 0.615405 O\n0.853708 0.026361 0.884595 O\n0.026361 0.853708 0.384595 O\n0.146292 0.973639 0.115405 O\n0.974773 0.167779 0.302721 O\n0.832221 0.025227 0.197279 O\n0.025227 0.832221 0.697279 O\n0.167779 0.974773 0.802721 O\n0.705147 0.492049 0.329722 O\n0.507951 0.294853 0.170278 O\n0.294853 0.507951 0.670278 O\n0.492049 0.705147 0.829722 O\n0.581849 0.185442 0.489493 O\n0.814558 0.418151 0.010507 O\n0.418151 0.814558 0.510507 O\n0.185442 0.581849 0.989493 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
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"Mn",
"Ga",
"P",
"H",
"O"
],
"chemical_system": "Cs-Ga-H-Mn-O-P",
"density": 3.503352459058761,
"density_atomic": 0.08136597662555373,
"volume": 614.5074645892844,
"volume_molar": 7.401300899654773,
"formula_full": "Cs2 Mn2 Ga4 P6 H8 O28",
"formula_reduced": "CsMnGa2P3(H2O7)2",
"formula_anonymous": "ABC2D3E4F14",
"energy": -344.69280323,
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"updated_at": "2021-11-28T01:38:18.476000Z",
"spacegroup": 15
},
{
"id": "mp-771393",
"created_at": "2022-09-04T14:45:13.659888Z",
"structure_string": "Na6 Fe2 B2 As2 O14\n1.0\n6.867736 0.000000 0.000000\n0.000000 5.297286 0.000000\n0.000000 0.177281 9.113690\nNa Fe B As O\n6 2 2 2 14\ndirect\n0.750000 0.244162 0.927328 Na\n0.000400 0.752139 0.756761 Na\n0.499600 0.752139 0.756761 Na\n0.500400 0.247861 0.243239 Na\n0.999600 0.247861 0.243239 Na\n0.250000 0.755838 0.072672 Na\n0.250000 0.221279 0.669854 Fe\n0.750000 0.778721 0.330146 Fe\n0.250000 0.265509 0.937627 B\n0.750000 0.734491 0.062373 B\n0.750000 0.292721 0.576695 As\n0.250000 0.707279 0.423305 As\n0.750000 0.702275 0.915642 O\n0.250000 0.030081 0.868967 O\n0.250000 0.467247 0.833565 O\n0.945772 0.218279 0.687547 O\n0.554228 0.218279 0.687547 O\n0.750000 0.615272 0.536791 O\n0.250000 0.860177 0.587196 O\n0.750000 0.139823 0.412804 O\n0.250000 0.384728 0.463209 O\n0.445772 0.781721 0.312453 O\n0.054228 0.781721 0.312453 O\n0.750000 0.532753 0.166435 O\n0.750000 0.969919 0.131033 O\n0.250000 0.297725 0.084358 O\n",
"nsites": 26,
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"elements": [
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"Fe",
"B",
"As",
"O"
],
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"density": 3.230762664036418,
"density_atomic": 0.07841733567810605,
"volume": 331.5593392094695,
"volume_molar": 7.6796038885077405,
"formula_full": "Na6 Fe2 B2 As2 O14",
"formula_reduced": "Na3FeBAsO7",
"formula_anonymous": "ABCD3E7",
"energy": -171.95976426,
"energy_per_atom": -6.613837086923076,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:53.890000Z",
"spacegroup": 11
},
{
"id": "mp-1174741",
"created_at": "2022-09-04T14:40:03.340240Z",
"structure_string": "Li5 Mn3 O8\n1.0\n4.844296 -0.196030 -1.443657\n-0.617142 5.124728 -0.001254\n-0.002375 -0.001668 5.766824\nLi Mn O\n5 3 8\ndirect\n0.505548 0.248735 0.872672 Li\n0.494453 0.751271 0.127332 Li\n0.486413 0.759658 0.617751 Li\n0.513588 0.240343 0.382247 Li\n0.000001 0.000001 0.499998 Li\n0.999990 0.999995 0.000014 Mn\n0.999985 0.499538 0.252598 Mn\n0.000016 0.500456 0.747397 Mn\n0.219048 0.851341 0.814545 O\n0.231529 0.395508 0.057998 O\n0.228653 0.399150 0.557273 O\n0.220422 0.852477 0.295938 O\n0.768470 0.604490 0.941999 O\n0.780956 0.148659 0.185450 O\n0.779577 0.147526 0.704056 O\n0.771350 0.600851 0.442732 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8178678324457755,
"density_atomic": 0.11232112938450772,
"volume": 142.44871011960154,
"volume_molar": 5.361538646379231,
"formula_full": "Li5 Mn3 O8",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -110.93094253,
"energy_per_atom": -6.933183908125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:48.833000Z",
"spacegroup": 2
},
{
"id": "mp-761146",
"created_at": "2022-09-04T14:46:02.347758Z",
"structure_string": "K2 Li4 Mn2 P2 C2 O14\n1.0\n-0.048080 -0.000059 5.556841\n-0.000039 6.867109 -0.000093\n-8.830876 0.000083 0.286216\nK Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.220968 0.465905 0.771943 K\n0.778950 0.965909 0.228005 K\n0.205514 0.919490 0.800280 Li\n0.658599 0.069923 0.852089 Li\n0.341284 0.569912 0.147887 Li\n0.794394 0.419490 0.199688 Li\n0.778122 0.770032 0.623269 Mn\n0.221809 0.269998 0.376708 Mn\n0.716408 0.279056 0.569887 P\n0.283516 0.779061 0.430087 P\n0.716221 0.729973 0.943608 C\n0.283721 0.229990 0.056366 C\n0.346244 0.137048 0.934101 O\n0.936574 0.786590 0.916596 O\n0.553275 0.778303 0.845678 O\n0.803665 0.095761 0.658242 O\n0.782146 0.460854 0.663394 O\n0.161514 0.784953 0.593105 O\n0.439642 0.266171 0.557075 O\n0.560282 0.766227 0.442906 O\n0.838410 0.284946 0.406870 O\n0.217741 0.960832 0.336560 O\n0.196298 0.595733 0.341757 O\n0.446679 0.278286 0.154301 O\n0.063387 0.286654 0.083381 O\n0.653662 0.637038 0.065877 O\n",
"nsites": 26,
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"elements": [
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"C",
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],
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"density": 2.591692591159071,
"density_atomic": 0.07717727798688372,
"volume": 336.8867194878096,
"volume_molar": 7.8029970958854795,
"formula_full": "K2 Li4 Mn2 P2 C2 O14",
"formula_reduced": "KLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -188.34962185,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.318000Z",
"spacegroup": 4
},
{
"id": "mp-568008",
"created_at": "2022-09-04T14:40:13.381225Z",
"structure_string": "Rb3 Mn2 Cl7\n1.0\n-2.424759 2.424759 17.739239\n2.424759 -2.424759 17.739239\n2.424759 2.424759 -17.739239\nRb Mn Cl\n3 2 7\ndirect\n0.176920 0.176920 0.000000 Rb\n0.823080 0.823080 0.000000 Rb\n0.500000 0.500000 0.000000 Rb\n0.376396 0.376396 0.000000 Mn\n0.623604 0.623604 0.000000 Mn\n0.691951 0.691951 0.000000 Cl\n0.609970 0.109970 0.500000 Cl\n0.890030 0.390030 0.500000 Cl\n0.390030 0.890030 0.500000 Cl\n0.308049 0.308049 0.000000 Cl\n0.000000 0.000000 0.000000 Cl\n0.109970 0.609970 0.500000 Cl\n",
"nsites": 12,
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"elements": [
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"Mn",
"Cl"
],
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"density": 2.445703787292563,
"density_atomic": 0.028763988719932288,
"volume": 417.18831546073034,
"volume_molar": 20.936389659431686,
"formula_full": "Rb3 Mn2 Cl7",
"formula_reduced": "Rb3Mn2Cl7",
"formula_anonymous": "A2B3C7",
"energy": -55.67083688,
"energy_per_atom": -4.639236406666667,
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"updated_at": "2021-11-28T01:34:54.828000Z",
"spacegroup": 139
},
{
"id": "mp-1105374",
"created_at": "2022-09-04T14:46:16.758020Z",
"structure_string": "Rb2 Y2 Mn2 W2 O12\n1.0\n5.421656 0.000000 -0.292193\n0.000000 5.621819 0.000000\n0.009205 0.000000 9.800230\nRb Y Mn W O\n2 2 2 2 12\ndirect\n0.232502 0.778690 0.012211 Rb\n0.767498 0.278690 0.987789 Rb\n0.269861 0.827271 0.501090 Y\n0.730139 0.327271 0.498910 Y\n0.744715 0.777844 0.306001 Mn\n0.255285 0.277844 0.693999 Mn\n0.780759 0.767689 0.720177 W\n0.219241 0.267689 0.279823 W\n0.571807 0.039125 0.646048 O\n0.428193 0.539125 0.353952 O\n0.514258 0.066339 0.352152 O\n0.485742 0.566339 0.647848 O\n0.926291 0.448832 0.266266 O\n0.073709 0.948832 0.733734 O\n0.944949 0.467283 0.741161 O\n0.055051 0.967283 0.258839 O\n0.871058 0.719860 0.510578 O\n0.128942 0.219860 0.489422 O\n0.697600 0.790478 0.898330 O\n0.302400 0.290478 0.101670 O\n",
"nsites": 20,
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"elements": [
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"W",
"O"
],
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"density": 5.660517626426455,
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"volume": 298.7219043309353,
"volume_molar": 8.994726779880729,
"formula_full": "Rb2 Y2 Mn2 W2 O12",
"formula_reduced": "RbYMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -171.34681029,
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"updated_at": "2021-11-28T01:37:34.492000Z",
"spacegroup": 4
},
{
"id": "mp-753073",
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{
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{
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"structure_string": "Li2 Fe2 Si2 O8\n1.0\n4.818250 2.598386 0.000000\n-4.818250 2.598386 0.000000\n0.000000 0.010194 8.759828\nLi Fe Si O\n2 2 2 8\ndirect\n0.853285 0.224917 0.492597 Li\n0.224917 0.853285 0.992597 Li\n0.702955 0.362699 0.181676 Fe\n0.362699 0.702955 0.681676 Fe\n0.700737 0.364874 0.806105 Si\n0.364874 0.700737 0.306105 Si\n0.505735 0.487772 0.750521 O\n0.593609 0.217715 0.977808 O\n0.658598 0.111748 0.685633 O\n0.632475 0.049906 0.311585 O\n0.487772 0.505735 0.250521 O\n0.217715 0.593609 0.477808 O\n0.111748 0.658598 0.185633 O\n0.049906 0.632475 0.811585 O\n",
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{
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"structure_string": "Cs4 Mn2 P4 Se12\n1.0\n13.287704 0.000000 0.000000\n0.000000 6.538978 0.000000\n0.000000 6.078642 8.218036\nCs Mn P Se\n4 2 4 12\ndirect\n0.670424 0.222723 0.524085 Cs\n0.170424 0.777277 0.975915 Cs\n0.329576 0.777277 0.475915 Cs\n0.829576 0.222723 0.024085 Cs\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.039066 0.160218 0.383566 P\n0.539066 0.839782 0.116434 P\n0.960934 0.839782 0.616434 P\n0.460934 0.160218 0.883566 P\n0.166839 0.276491 0.464375 Se\n0.666839 0.723509 0.035625 Se\n0.833161 0.723509 0.535625 Se\n0.333161 0.276491 0.964375 Se\n0.927264 0.474139 0.258944 Se\n0.427264 0.525861 0.241056 Se\n0.072736 0.525861 0.741056 Se\n0.572736 0.474139 0.758944 Se\n0.077574 0.985988 0.261036 Se\n0.577574 0.014012 0.238964 Se\n0.922426 0.014012 0.738964 Se\n0.422426 0.985988 0.761036 Se\n",
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}