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{
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{
"id": "mp-8621",
"created_at": "2022-09-04T14:42:54.977909Z",
"structure_string": "K2 Pt1 Se2\n1.0\n-1.906162 3.722647 4.952656\n1.906162 -3.722647 4.952656\n1.906162 3.722647 -4.952656\nK Pt Se\n2 1 2\ndirect\n0.299408 0.799408 0.500000 K\n0.700592 0.200592 0.500000 K\n0.000000 0.000000 0.000000 Pt\n0.780315 0.500000 0.280315 Se\n0.219685 0.500000 0.719685 Se\n",
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"volume": 140.57555893281383,
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{
"id": "mp-1200716",
"created_at": "2022-09-04T14:42:54.999172Z",
"structure_string": "Na2 Sr6 Ce2 P6 O26\n1.0\n4.887171 -8.464828 0.000000\n4.887171 8.464828 0.000000\n0.000000 0.000000 7.182714\nNa Sr Ce P O\n2 6 2 6 26\ndirect\n0.666667 0.333333 0.020527 Na\n0.333333 0.666667 0.979473 Na\n0.768533 0.015546 0.246394 Sr\n0.984454 0.752987 0.246394 Sr\n0.247013 0.231467 0.246394 Sr\n0.231467 0.984454 0.753606 Sr\n0.015546 0.247013 0.753606 Sr\n0.752987 0.768533 0.753606 Sr\n0.666667 0.333333 0.521228 Ce\n0.333333 0.666667 0.478772 Ce\n0.624123 0.031735 0.741865 P\n0.968265 0.592388 0.741865 P\n0.407612 0.375877 0.741865 P\n0.375877 0.968265 0.258135 P\n0.031735 0.407612 0.258135 P\n0.592388 0.624123 0.258135 P\n0.501596 0.853112 0.714796 O\n0.146888 0.648484 0.714796 O\n0.351516 0.498404 0.714796 O\n0.498404 0.146888 0.285204 O\n0.853112 0.351516 0.285204 O\n0.648484 0.501596 0.285204 O\n0.540014 0.129757 0.773980 O\n0.870243 0.410257 0.773980 O\n0.589743 0.459986 0.773980 O\n0.459986 0.870243 0.226020 O\n0.129757 0.589743 0.226020 O\n0.410257 0.540014 0.226020 O\n0.736947 0.049333 0.901543 O\n0.950667 0.687615 0.901543 O\n0.312385 0.263053 0.901543 O\n0.263053 0.950667 0.098457 O\n0.049333 0.312385 0.098457 O\n0.687615 0.736947 0.098457 O\n0.725059 0.107111 0.561758 O\n0.892889 0.617948 0.561758 O\n0.382052 0.274941 0.561758 O\n0.274941 0.892889 0.438242 O\n0.107111 0.382052 0.438242 O\n0.617948 0.725059 0.438242 O\n0.000000 0.000000 0.310423 O\n0.000000 0.000000 0.689577 O\n",
"nsites": 42,
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"elements": [
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"Ce",
"P",
"O"
],
"chemical_system": "Ce-Na-O-P-Sr",
"density": 4.062067396953474,
"density_atomic": 0.07067324743528618,
"volume": 594.2842804621141,
"volume_molar": 8.521103781900402,
"formula_full": "Na2 Sr6 Ce2 P6 O26",
"formula_reduced": "NaSr3CeP3O13",
"formula_anonymous": "ABC3D3E13",
"energy": -320.10295335,
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"updated_at": "2021-11-28T01:35:55.244000Z",
"spacegroup": 147
},
{
"id": "mp-766925",
"created_at": "2022-09-04T14:42:55.002369Z",
"structure_string": "Li4 V4 F20\n1.0\n6.843883 0.000000 0.000000\n0.000000 7.353871 0.000000\n0.000000 0.000000 7.655783\nLi V F\n4 4 20\ndirect\n0.822529 0.250000 0.121897 Li\n0.322529 0.750000 0.378103 Li\n0.677471 0.250000 0.621897 Li\n0.177471 0.750000 0.878103 Li\n0.745146 0.750000 0.124437 V\n0.245146 0.250000 0.375563 V\n0.754854 0.750000 0.624437 V\n0.254854 0.250000 0.875563 V\n0.013838 0.750000 0.089662 F\n0.742008 0.001175 0.124101 F\n0.742008 0.498825 0.124101 F\n0.288595 0.250000 0.126145 F\n0.477276 0.750000 0.160339 F\n0.977276 0.250000 0.339661 F\n0.788595 0.750000 0.373855 F\n0.242008 0.501175 0.375899 F\n0.242008 0.998825 0.375899 F\n0.513838 0.250000 0.410338 F\n0.486162 0.750000 0.589662 F\n0.757992 0.001175 0.624101 F\n0.757992 0.498825 0.624101 F\n0.211405 0.250000 0.626145 F\n0.022724 0.750000 0.660339 F\n0.522724 0.250000 0.839661 F\n0.711405 0.750000 0.873855 F\n0.257992 0.501175 0.875899 F\n0.257992 0.998825 0.875899 F\n0.986162 0.250000 0.910338 F\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.07266910854029701,
"volume": 385.3081531125875,
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"formula_full": "Li4 V4 F20",
"formula_reduced": "LiVF5",
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"energy": -168.50770851,
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"band_gap": 1.346,
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"updated_at": "2021-11-28T01:36:02.788000Z",
"spacegroup": 62
},
{
"id": "mp-757904",
"created_at": "2022-09-04T14:42:55.032672Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n-9.707656 0.000000 0.000000\n4.827504 8.468695 0.000000\n-0.097948 -0.220373 -14.324017\nLi V P O\n6 6 16 58\ndirect\n0.768721 0.673565 0.944147 Li\n0.912889 0.676072 0.438319 Li\n0.233153 0.329251 0.058582 Li\n0.674407 0.773118 0.551546 Li\n0.000140 0.995814 0.999682 Li\n0.063876 0.075275 0.493896 Li\n0.996642 0.432671 0.746843 V\n0.005348 0.562574 0.247724 V\n0.434536 0.430068 0.253858 V\n0.560083 0.561866 0.749627 V\n0.437612 0.998356 0.754554 V\n0.560048 0.001393 0.248010 V\n0.297037 0.079824 0.156694 P\n0.307956 0.215941 0.664314 P\n0.778225 0.079681 0.661734 P\n0.668853 0.337942 0.866022 P\n0.671364 0.337083 0.367809 P\n0.913049 0.215845 0.161335 P\n0.082201 0.305530 0.343882 P\n0.774526 0.682030 0.159209 P\n0.221493 0.313528 0.842620 P\n0.909785 0.684479 0.653684 P\n0.083067 0.780438 0.834777 P\n0.334058 0.667285 0.634038 P\n0.336629 0.662333 0.132702 P\n0.218199 0.918441 0.341598 P\n0.683979 0.777499 0.336808 P\n0.699321 0.916747 0.845715 P\n0.194588 0.994285 0.425780 O\n0.350432 0.083322 0.671302 O\n0.215296 0.241378 0.934145 O\n0.342001 0.257977 0.165349 O\n0.453828 0.073135 0.169225 O\n0.521748 0.189247 0.823782 O\n0.617121 0.074908 0.674607 O\n0.797325 0.986002 0.930397 O\n0.737126 0.084395 0.165706 O\n0.521867 0.338073 0.321919 O\n0.463708 0.379079 0.676137 O\n0.666103 0.189708 0.318698 O\n0.675653 0.355609 0.969139 O\n0.666372 0.340801 0.471060 O\n0.814407 0.335531 0.819502 O\n0.616511 0.527985 0.173777 O\n0.669675 0.487690 0.822192 O\n0.912363 0.255281 0.666304 O\n0.991921 0.195110 0.254725 O\n0.014402 0.215859 0.430067 O\n0.002681 0.204111 0.079844 O\n0.919593 0.378818 0.173102 O\n0.817996 0.487841 0.327842 O\n0.083201 0.347086 0.828696 O\n0.909970 0.527951 0.670926 O\n0.737101 0.656369 0.664052 O\n0.206786 0.196632 0.758693 O\n0.214782 0.206474 0.581465 O\n0.766370 0.773265 0.424264 O\n0.258809 0.347835 0.329172 O\n0.076633 0.460268 0.330829 O\n0.914078 0.648294 0.172043 O\n0.185657 0.521750 0.676484 O\n0.076343 0.618798 0.825339 O\n0.992304 0.797034 0.914328 O\n0.975240 0.757345 0.562016 O\n0.008937 0.802235 0.737974 O\n0.086004 0.740110 0.335251 O\n0.332108 0.510503 0.170690 O\n0.379764 0.470471 0.825164 O\n0.187513 0.660973 0.181577 O\n0.328523 0.659371 0.029463 O\n0.347068 0.672962 0.530863 O\n0.335861 0.812925 0.683395 O\n0.525483 0.620048 0.322765 O\n0.486412 0.669238 0.676341 O\n0.258674 0.914707 0.833792 O\n0.195438 0.998059 0.249243 O\n0.198981 0.007325 0.072363 O\n0.382017 0.927194 0.328102 O\n0.479287 0.810769 0.179662 O\n0.544195 0.925536 0.833731 O\n0.654084 0.738142 0.835301 O\n0.789135 0.762554 0.069471 O\n0.793749 0.796794 0.247257 O\n0.653385 0.917832 0.332872 O\n0.790894 0.993623 0.578288 O\n0.802560 0.000474 0.753797 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.4970820847436896,
"density_atomic": 0.07303024425007489,
"volume": 1177.5943088114732,
"volume_molar": 8.24609149516,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -657.3230121800001,
"energy_per_atom": -7.643290839302327,
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"energy_uncorrected": -607.27701218,
"band_gap": 1.2114,
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"updated_at": "2021-11-28T01:36:05.175000Z",
"spacegroup": 1
},
{
"id": "mp-1640489",
"created_at": "2022-09-04T14:42:54.984272Z",
"structure_string": "K4 Mn4 P12 H4 O40\n1.0\n7.302045 0.013927 0.010905\n-2.195369 9.151995 8.704963\n0.157410 -4.831500 8.618616\nK Mn P H O\n4 4 12 4 40\ndirect\n0.827066 0.403263 0.854878 K\n0.326597 0.902516 0.355292 K\n0.172999 0.597654 0.143212 K\n0.672557 0.097249 0.643792 K\n0.750497 0.749624 0.251021 Mn\n0.749030 0.250363 0.249396 Mn\n0.250596 0.249589 0.751071 Mn\n0.249179 0.750611 0.749333 Mn\n0.422300 0.164868 0.048749 P\n0.922433 0.664802 0.548795 P\n0.577488 0.833614 0.952851 P\n0.077935 0.333527 0.452662 P\n0.668450 0.505110 0.198523 P\n0.168201 0.005116 0.698647 P\n0.330644 0.495384 0.801379 P\n0.830509 0.995329 0.301412 P\n0.985382 0.839064 0.943655 P\n0.485708 0.339095 0.443583 P\n0.014741 0.161533 0.056563 P\n0.514924 0.661592 0.556631 P\n0.499614 0.499909 0.997193 H\n0.999501 0.999914 0.497140 H\n0.502914 0.996664 0.996923 H\n0.004015 0.496080 0.495863 H\n0.218104 0.169210 0.114580 O\n0.718244 0.669287 0.614682 O\n0.780891 0.831936 0.885587 O\n0.281221 0.331816 0.385412 O\n0.492086 0.513425 0.117449 O\n0.991983 0.013425 0.617418 O\n0.507507 0.487221 0.883447 O\n0.007460 0.987226 0.383429 O\n0.436105 0.220769 0.892016 O\n0.935993 0.720899 0.392048 O\n0.564388 0.779238 0.109346 O\n0.064447 0.279356 0.609171 O\n0.593344 0.456434 0.363151 O\n0.093076 0.956412 0.863161 O\n0.407788 0.543890 0.637897 O\n0.907597 0.043883 0.137865 O\n0.553096 0.235685 0.122775 O\n0.053237 0.735836 0.622635 O\n0.445490 0.765039 0.877758 O\n0.945673 0.265183 0.377635 O\n0.787248 0.616447 0.197580 O\n0.287151 0.116431 0.697664 O\n0.214121 0.383505 0.803220 O\n0.713751 0.883540 0.303259 O\n0.789000 0.429794 0.160026 O\n0.288854 0.929819 0.660243 O\n0.210801 0.570558 0.840530 O\n0.710882 0.070616 0.340562 O\n0.981573 0.831453 0.097202 O\n0.481719 0.331411 0.597164 O\n0.017931 0.168512 0.903076 O\n0.517972 0.668528 0.403185 O\n0.939722 0.544523 0.582429 O\n0.439508 0.044465 0.082549 O\n0.060837 0.455391 0.418011 O\n0.560136 0.955317 0.918530 O\n0.928273 0.249719 0.100386 O\n0.428314 0.749759 0.600448 O\n0.070541 0.750808 0.898975 O\n0.570655 0.250762 0.398933 O\n",
"nsites": 64,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-K-Mn-O-P",
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"density_atomic": 0.07244248720622545,
"volume": 883.4594513273429,
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"formula_full": "K4 Mn4 P12 H4 O40",
"formula_reduced": "KMnP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -475.90663209,
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"band_gap": 1.5610000000000002,
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"updated_at": "2021-11-28T01:36:09.936000Z",
"spacegroup": 1
},
{
"id": "mp-27546",
"created_at": "2022-09-04T14:42:54.986099Z",
"structure_string": "Ca2 Cl2 F2\n1.0\n3.914462 0.000000 0.000000\n0.000000 3.914462 0.000000\n0.000000 0.000000 6.925652\nCa Cl F\n2 2 2\ndirect\n0.000000 0.500000 0.805680 Ca\n0.500000 0.000000 0.194320 Ca\n0.500000 0.000000 0.644606 Cl\n0.000000 0.500000 0.355394 Cl\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
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"elements": [
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],
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"density": 2.958292965979627,
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"volume": 106.12185389421234,
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"formula_full": "Ca2 Cl2 F2",
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"energy": -32.56421846,
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"updated_at": "2021-11-28T01:35:59.465000Z",
"spacegroup": 129
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{
"id": "mp-1212684",
"created_at": "2022-09-04T14:42:54.986120Z",
"structure_string": "Mg20 Mn16\n1.0\n0.000000 0.000000 2.863526\n9.868215 0.000000 0.000000\n0.000000 23.334880 0.000000\nMg Mn\n20 16\ndirect\n0.500000 0.393962 0.368453 Mg\n0.500000 0.606038 0.631547 Mg\n0.500000 0.106038 0.868453 Mg\n0.500000 0.893962 0.131547 Mg\n0.000000 0.375253 0.245943 Mg\n0.000000 0.624747 0.754057 Mg\n0.000000 0.124747 0.745943 Mg\n0.000000 0.875253 0.254057 Mg\n0.000000 0.115022 0.400463 Mg\n0.000000 0.884978 0.599537 Mg\n0.000000 0.384978 0.900463 Mg\n0.000000 0.615022 0.099537 Mg\n0.500000 0.231814 0.001389 Mg\n0.500000 0.768186 0.998611 Mg\n0.500000 0.268186 0.501389 Mg\n0.500000 0.731814 0.498611 Mg\n0.500000 0.343170 0.127274 Mg\n0.500000 0.656830 0.872726 Mg\n0.500000 0.156830 0.627274 Mg\n0.500000 0.843170 0.372726 Mg\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.120189 0.196677 Mn\n0.000000 0.879811 0.803323 Mn\n0.000000 0.379811 0.696677 Mn\n0.000000 0.620189 0.303323 Mn\n0.000000 0.383877 0.589402 Mn\n0.000000 0.616123 0.410598 Mn\n0.000000 0.116123 0.089402 Mn\n0.000000 0.883877 0.910598 Mn\n0.500000 0.127352 0.291980 Mn\n0.500000 0.872648 0.708020 Mn\n0.500000 0.372648 0.791980 Mn\n0.500000 0.627352 0.208020 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n",
"nsites": 36,
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"elements": [
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"formula_full": "Mg20 Mn16",
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"energy": -164.6729646,
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"updated_at": "2021-11-28T01:35:54.916000Z",
"spacegroup": 55
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{
"id": "mp-1111078",
"created_at": "2022-09-04T14:42:55.026749Z",
"structure_string": "K3 Ru1 F6\n1.0\n0.000000 4.511486 4.511486\n4.511486 0.000000 4.511486\n4.511486 4.511486 0.000000\nK Ru F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ru\n0.223956 0.223956 0.776044 F\n0.223956 0.776044 0.776044 F\n0.776044 0.776044 0.223956 F\n0.223956 0.776044 0.223956 F\n0.776044 0.223956 0.776044 F\n0.776044 0.223956 0.223956 F\n",
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"elements": [
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