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{
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{
"id": "mp-1043219",
"created_at": "2022-09-04T14:46:10.589589Z",
"structure_string": "Mg2 Mo4 O10\n1.0\n1.960321 -5.220280 0.000000\n1.960321 5.220280 0.000000\n0.000000 0.000000 11.799855\nMg Mo O\n2 4 10\ndirect\n0.108942 0.891058 0.750000 Mg\n0.891058 0.108942 0.250000 Mg\n0.801187 0.198813 0.597795 Mo\n0.198813 0.801187 0.402205 Mo\n0.198813 0.801187 0.097795 Mo\n0.801187 0.198813 0.902205 Mo\n0.299630 0.700370 0.250000 O\n0.700370 0.299630 0.750000 O\n0.765191 0.234809 0.079617 O\n0.234809 0.765191 0.920383 O\n0.234809 0.765191 0.579617 O\n0.765191 0.234809 0.420383 O\n0.970683 0.029317 0.634011 O\n0.029317 0.970683 0.365989 O\n0.970683 0.029317 0.865989 O\n0.029317 0.970683 0.134011 O\n",
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{
"id": "mp-756357",
"created_at": "2022-09-04T14:42:13.845478Z",
"structure_string": "Cr3 Cu1 P4 O16\n1.0\n5.806100 0.000000 0.000000\n0.000000 4.786745 0.000000\n0.000000 0.156066 9.902872\nCr Cu P O\n3 1 4 16\ndirect\n0.000000 0.471670 0.771734 Cr\n0.500000 0.533402 0.224236 Cr\n0.500000 0.968889 0.730047 Cr\n0.000000 0.073324 0.282339 Cu\n0.500000 0.090363 0.404540 P\n0.500000 0.406949 0.907604 P\n0.000000 0.574209 0.094528 P\n0.000000 0.920817 0.594018 P\n0.500000 0.161743 0.553486 O\n0.299244 0.252003 0.327716 O\n0.700756 0.252003 0.327716 O\n0.000000 0.234795 0.613683 O\n0.000000 0.255450 0.109675 O\n0.294710 0.261464 0.828470 O\n0.705290 0.261464 0.828470 O\n0.500000 0.318400 0.055263 O\n0.000000 0.661991 0.945876 O\n0.788839 0.708807 0.168316 O\n0.211161 0.708807 0.168316 O\n0.500000 0.722900 0.890042 O\n0.500000 0.778268 0.382224 O\n0.795461 0.766900 0.672874 O\n0.204539 0.766900 0.672874 O\n0.000000 0.848480 0.445955 O\n",
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"formula_full": "Cr3 Cu1 P4 O16",
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"updated_at": "2021-11-28T01:35:39.612000Z",
"spacegroup": 6
},
{
"id": "mp-1277476",
"created_at": "2022-09-04T14:44:25.921384Z",
"structure_string": "La4 Co4 O12\n1.0\n1.541016 4.559397 2.658678\n-4.804534 0.008687 2.858961\n3.196833 -4.550503 5.459118\nLa Co O\n4 4 12\ndirect\n0.248320 0.753241 0.503018 La\n0.749935 0.246215 0.999244 La\n0.750066 0.253784 0.500759 La\n0.251681 0.746759 0.996980 La\n0.250000 0.250000 0.750000 Co\n0.750000 0.750000 0.750000 Co\n0.750000 0.750000 0.250000 Co\n0.250000 0.250000 0.250000 Co\n0.957560 0.042489 0.283069 O\n0.463050 0.521355 0.784225 O\n0.036950 0.978645 0.715775 O\n0.542440 0.457512 0.216932 O\n0.752622 0.688658 0.494937 O\n0.258127 0.177715 0.990098 O\n0.241873 0.322285 0.509903 O\n0.747378 0.811342 0.005063 O\n0.524490 0.039303 0.714873 O\n0.049340 0.531700 0.217776 O\n0.450661 0.968301 0.282224 O\n0.975510 0.460696 0.785127 O\n",
"nsites": 20,
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"elements": [
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"density": 6.819846823423928,
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"formula_full": "La4 Co4 O12",
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"formula_anonymous": "ABC3",
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{
"id": "mp-728246",
"created_at": "2022-09-04T14:46:12.566578Z",
"structure_string": "U4 Si4 Pb4 O28\n1.0\n6.934115 0.000000 0.000000\n0.000000 6.778193 0.000000\n0.000000 2.923604 13.024945\nU Si Pb O\n4 4 4 28\ndirect\n0.723750 0.521351 0.678731 U\n0.223750 0.478649 0.821269 U\n0.276250 0.478649 0.321269 U\n0.776250 0.521351 0.178731 U\n0.210929 0.589354 0.573684 Si\n0.710929 0.410646 0.926316 Si\n0.789071 0.410646 0.426316 Si\n0.289071 0.589354 0.073684 Si\n0.530161 0.947715 0.870709 Pb\n0.030161 0.052285 0.629291 Pb\n0.469839 0.052285 0.129291 Pb\n0.969839 0.947715 0.370709 Pb\n0.777698 0.796079 0.669972 O\n0.277698 0.203921 0.830028 O\n0.222302 0.203921 0.330028 O\n0.722302 0.796079 0.169972 O\n0.194142 0.757523 0.798322 O\n0.694142 0.242477 0.701678 O\n0.805858 0.242477 0.201678 O\n0.305858 0.757523 0.298322 O\n0.127361 0.816808 0.527025 O\n0.627361 0.183192 0.972975 O\n0.872639 0.183192 0.472975 O\n0.372639 0.816808 0.027025 O\n0.757224 0.540608 0.514201 O\n0.257224 0.459392 0.985799 O\n0.242776 0.459392 0.485799 O\n0.742776 0.540608 0.014201 O\n0.058114 0.469768 0.663979 O\n0.558114 0.530232 0.836021 O\n0.941886 0.530232 0.336021 O\n0.441886 0.469768 0.163979 O\n0.404418 0.581268 0.647055 O\n0.904418 0.418732 0.852945 O\n0.595582 0.418732 0.352945 O\n0.095582 0.581268 0.147055 O\n0.473100 0.040805 0.534268 O\n0.973100 0.959195 0.965732 O\n0.526900 0.959195 0.465732 O\n0.026900 0.040805 0.034268 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 6.350593579179375,
"density_atomic": 0.06533999886416943,
"volume": 612.1824410060534,
"volume_molar": 9.216622076347123,
"formula_full": "U4 Si4 Pb4 O28",
"formula_reduced": "USiPbO7",
"formula_anonymous": "ABCD7",
"energy": -317.90855059,
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{
"id": "mp-17897",
"created_at": "2022-09-04T14:46:35.697513Z",
"structure_string": "Rb4 Y4 P8 O28\n1.0\n11.100008 0.000000 0.000000\n0.000000 7.878321 0.000000\n0.000000 2.423828 8.482864\nRb Y P O\n4 4 8 28\ndirect\n0.677873 0.187821 0.933881 Rb\n0.177873 0.812179 0.566119 Rb\n0.322127 0.812179 0.066119 Rb\n0.822127 0.187821 0.433881 Rb\n0.401537 0.235208 0.249014 Y\n0.901537 0.764792 0.250986 Y\n0.598463 0.764792 0.750986 Y\n0.098463 0.235208 0.749014 Y\n0.399635 0.128229 0.685142 P\n0.899635 0.871771 0.814858 P\n0.600365 0.871771 0.314858 P\n0.100365 0.128229 0.185142 P\n0.135494 0.433686 0.312826 P\n0.635494 0.566314 0.187174 P\n0.864506 0.566314 0.687174 P\n0.364506 0.433686 0.812826 P\n0.269249 0.447789 0.268083 O\n0.769249 0.552211 0.231917 O\n0.730751 0.552211 0.731917 O\n0.230751 0.447789 0.768083 O\n0.003556 0.005103 0.281307 O\n0.503556 0.994897 0.218693 O\n0.996444 0.994897 0.718693 O\n0.496444 0.005103 0.781307 O\n0.110009 0.331531 0.483477 O\n0.610009 0.668469 0.016523 O\n0.889991 0.668469 0.516523 O\n0.389991 0.331531 0.983477 O\n0.092950 0.143089 0.010275 O\n0.592950 0.856911 0.489725 O\n0.907050 0.856911 0.989725 O\n0.407050 0.143089 0.510275 O\n0.068672 0.323855 0.203458 O\n0.568672 0.676145 0.296542 O\n0.931328 0.676145 0.796542 O\n0.431328 0.323855 0.703458 O\n0.273183 0.075656 0.753337 O\n0.773183 0.924344 0.746663 O\n0.726817 0.924344 0.246663 O\n0.226817 0.075656 0.253337 O\n0.424216 0.615507 0.764653 O\n0.924216 0.384493 0.735347 O\n0.575784 0.384493 0.235347 O\n0.075784 0.615507 0.264653 O\n",
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"density_atomic": 0.05931345308584343,
"volume": 741.8215887097231,
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"formula_full": "Rb4 Y4 P8 O28",
"formula_reduced": "RbYP2O7",
"formula_anonymous": "ABC2D7",
"energy": -349.70166238,
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{
"id": "mp-18775",
"created_at": "2022-09-04T14:42:51.441229Z",
"structure_string": "Fe3 P1 O7\n1.0\n3.307494 -4.080392 0.000000\n3.307494 4.080392 0.000000\n-1.726407 0.000000 4.960709\nFe P O\n3 1 7\ndirect\n0.457003 0.846811 0.457003 Fe\n0.457003 0.457003 0.846811 Fe\n0.846811 0.457003 0.457003 Fe\n0.998539 0.998539 0.998539 P\n0.166068 0.166068 0.853816 O\n0.166068 0.853816 0.166068 O\n0.853816 0.166068 0.166068 O\n0.608182 0.608182 0.230759 O\n0.769577 0.769577 0.769577 O\n0.608182 0.230759 0.608182 O\n0.230759 0.608182 0.608182 O\n",
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"formula_full": "Fe3 P1 O7",
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{
"id": "mp-1173567",
"created_at": "2022-09-04T14:41:36.955286Z",
"structure_string": "Na2 La2 Mg2 W2 O12\n1.0\n5.610025 0.000000 0.047414\n0.000000 5.605513 0.000000\n-0.075046 0.000000 7.958587\nNa La Mg W O\n2 2 2 2 12\ndirect\n0.263424 0.750000 0.998019 Na\n0.736576 0.250000 0.001981 Na\n0.249294 0.750000 0.501751 La\n0.750706 0.250000 0.498249 La\n0.248046 0.250000 0.242895 Mg\n0.751954 0.750000 0.757105 Mg\n0.249755 0.250000 0.762475 W\n0.750245 0.750000 0.237525 W\n0.169525 0.250000 0.989496 O\n0.323973 0.250000 0.506016 O\n0.485523 0.004121 0.775435 O\n0.485523 0.495879 0.775435 O\n0.994279 0.990529 0.303185 O\n0.994279 0.509471 0.303185 O\n0.005721 0.490529 0.696815 O\n0.005721 0.009471 0.696815 O\n0.514477 0.504121 0.224565 O\n0.514477 0.995879 0.224565 O\n0.676027 0.750000 0.493984 O\n0.830475 0.750000 0.010504 O\n",
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"formula_full": "Na2 La2 Mg2 W2 O12",
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{
"id": "mp-14420",
"created_at": "2022-09-04T14:41:19.157677Z",
"structure_string": "Er4 Be4 Ge2 O14\n1.0\n7.403686 0.000000 0.000000\n0.000000 7.403686 0.000000\n0.000000 0.000000 4.798036\nEr Be Ge O\n4 4 2 14\ndirect\n0.657746 0.842254 0.506565 Er\n0.157746 0.657746 0.493435 Er\n0.842254 0.342254 0.493435 Er\n0.342254 0.157746 0.506565 Er\n0.364728 0.864728 0.049049 Be\n0.864728 0.635272 0.950951 Be\n0.635272 0.135272 0.049049 Be\n0.135272 0.364728 0.950951 Be\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.917369 0.828877 0.780606 O\n0.171123 0.917369 0.219394 O\n0.582631 0.328877 0.219394 O\n0.417369 0.671123 0.219394 O\n0.328877 0.417369 0.780606 O\n0.671123 0.582631 0.780606 O\n0.000000 0.500000 0.809914 O\n0.500000 0.000000 0.190086 O\n0.141982 0.358018 0.282224 O\n0.641982 0.141982 0.717776 O\n0.358018 0.858018 0.717776 O\n0.858018 0.641982 0.282224 O\n0.082631 0.171123 0.780606 O\n0.828877 0.082631 0.219394 O\n",
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"formula_full": "Er4 Be4 Ge2 O14",
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{
"id": "mp-776594",
"created_at": "2022-09-04T14:42:39.117516Z",
"structure_string": "Mn8 O13 F3\n1.0\n5.973578 0.000000 0.000000\n0.000000 4.526684 0.000000\n0.000000 0.672412 9.325675\nMn O F\n8 13 3\ndirect\n0.000000 0.003485 0.000718 Mn\n0.750691 0.539199 0.264363 Mn\n0.500000 0.970050 0.986674 Mn\n0.000000 0.010079 0.504939 Mn\n0.742668 0.472839 0.739702 Mn\n0.249309 0.539199 0.264363 Mn\n0.500000 0.003278 0.500904 Mn\n0.257332 0.472839 0.739702 Mn\n0.751032 0.783529 0.089885 O\n0.748068 0.205929 0.907664 O\n0.000000 0.740822 0.340026 O\n0.251932 0.205929 0.907664 O\n0.751356 0.223753 0.415649 O\n0.500000 0.737005 0.343470 O\n0.248968 0.783529 0.089885 O\n0.750368 0.779251 0.583385 O\n0.000000 0.268403 0.661406 O\n0.249632 0.779251 0.583385 O\n0.500000 0.272105 0.661162 O\n0.248644 0.223753 0.415649 O\n0.500000 0.675422 0.823456 O\n0.000000 0.308270 0.171930 F\n0.000000 0.685136 0.828139 F\n0.500000 0.316947 0.175880 F\n",
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"formula_full": "Mn8 O13 F3",
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{
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"structure_string": "Sc1 Al1 Ir2\n1.0\n0.000000 3.124304 3.124304\n3.124304 0.000000 3.124304\n3.124304 3.124304 0.000000\nSc Al Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Al",
"Ir"
],
"chemical_system": "Al-Ir-Sc",
"density": 12.42446553082402,
"density_atomic": 0.06557980804616721,
"volume": 60.99438408212569,
"volume_molar": 9.182919162801609,
"formula_full": "Sc1 Al1 Ir2",
"formula_reduced": "ScAlIr2",
"formula_anonymous": "ABC2",
"energy": -31.79153466,
"energy_per_atom": -7.947883665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.79153466,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0002122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.461000Z",
"spacegroup": 225
},
{
"id": "mp-31457",
"created_at": "2022-09-04T14:39:30.725543Z",
"structure_string": "Zr1 Sb1 Ru1\n1.0\n0.000000 3.177201 3.177201\n3.177201 0.000000 3.177201\n3.177201 3.177201 0.000000\nZr Sb Ru\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Ru\n",
"nsites": 3,
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"elements": [
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"Ru"
],
"chemical_system": "Ru-Sb-Zr",
"density": 8.12997779321834,
"density_atomic": 0.0467689034338246,
"volume": 64.14518579091411,
"volume_molar": 12.87637793030789,
"formula_full": "Zr1 Sb1 Ru1",
"formula_reduced": "ZrSbRu",
"formula_anonymous": "ABC",
"energy": -23.84365572,
"energy_per_atom": -7.947885240000001,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.65165572,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0013476,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.421000Z",
"spacegroup": 216
},
{
"id": "mp-1097060",
"created_at": "2022-09-04T14:46:55.746815Z",
"structure_string": "K4 Ce8 Fe4 O20\n1.0\n0.000000 5.958981 0.000000\n0.000000 0.000000 9.200049\n11.041571 0.000000 0.000000\nK Ce Fe O\n4 8 4 20\ndirect\n0.247713 0.003304 0.353523 K\n0.247713 0.496696 0.853523 K\n0.747713 0.996696 0.646477 K\n0.747713 0.503304 0.146477 K\n0.230183 0.287987 0.141267 Ce\n0.230183 0.212013 0.641267 Ce\n0.730183 0.712013 0.858733 Ce\n0.730183 0.787987 0.358733 Ce\n0.245160 0.000968 0.885411 Ce\n0.245160 0.499032 0.385411 Ce\n0.745160 0.999032 0.114589 Ce\n0.745160 0.500968 0.614589 Ce\n0.254891 0.744951 0.112367 Fe\n0.254891 0.755049 0.612367 Fe\n0.754891 0.255049 0.887633 Fe\n0.754891 0.244951 0.387633 Fe\n0.884127 0.221802 0.060779 O\n0.384127 0.778198 0.939221 O\n0.384127 0.721802 0.439221 O\n0.884127 0.278198 0.560779 O\n0.381019 0.076819 0.070808 O\n0.381019 0.423181 0.570808 O\n0.881019 0.923181 0.929192 O\n0.881019 0.576819 0.429192 O\n0.046236 0.198640 0.809318 O\n0.499356 0.335105 0.294541 O\n0.546236 0.801360 0.190682 O\n0.999356 0.664895 0.705459 O\n0.999356 0.835105 0.205459 O\n0.546236 0.698640 0.690682 O\n0.499356 0.164895 0.794541 O\n0.046236 0.301360 0.309318 O\n0.219217 0.977223 0.629140 O\n0.219217 0.522777 0.129140 O\n0.719217 0.022777 0.370860 O\n0.719217 0.477223 0.870860 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Ce",
"Fe",
"O"
],
"chemical_system": "Ce-Fe-K-O",
"density": 4.994498683463651,
"density_atomic": 0.059471581853865585,
"volume": 605.3311325812673,
"volume_molar": 10.126081352262817,
"formula_full": "K4 Ce8 Fe4 O20",
"formula_reduced": "KCe2FeO5",
"formula_anonymous": "ABC2D5",
"energy": -286.12779865,
"energy_per_atom": -7.947994406944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.36379865,
"band_gap": 0.0364999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9991158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.680000Z",
"spacegroup": 33
}
]
}