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{
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{
"id": "mp-1210425",
"created_at": "2022-09-04T14:40:21.580085Z",
"structure_string": "Na4 Mo12 N4 O40\n1.0\n7.681758 0.000000 0.000000\n0.000000 8.793960 0.000000\n0.000000 0.000000 14.976977\nNa Mo N O\n4 12 4 40\ndirect\n0.250000 0.971429 0.811584 Na\n0.750000 0.028571 0.188416 Na\n0.750000 0.528571 0.311584 Na\n0.250000 0.471429 0.688416 Na\n0.500466 0.617282 0.891983 Mo\n0.499534 0.382718 0.108017 Mo\n0.499534 0.882718 0.391983 Mo\n0.000466 0.382718 0.108017 Mo\n0.500466 0.117282 0.608017 Mo\n0.999534 0.617282 0.891983 Mo\n0.999534 0.117282 0.608017 Mo\n0.000466 0.882718 0.391983 Mo\n0.250000 0.800343 0.574457 Mo\n0.750000 0.199657 0.425543 Mo\n0.750000 0.699657 0.074457 Mo\n0.250000 0.300343 0.925543 Mo\n0.250000 0.858479 0.104022 N\n0.750000 0.141521 0.895978 N\n0.750000 0.641521 0.604022 N\n0.250000 0.358479 0.395978 N\n0.038425 0.810607 0.883143 O\n0.961575 0.189393 0.116857 O\n0.961575 0.689393 0.383143 O\n0.538425 0.189393 0.116857 O\n0.038425 0.310607 0.616857 O\n0.461575 0.810607 0.883143 O\n0.461575 0.310607 0.616857 O\n0.538425 0.689393 0.383143 O\n0.250000 0.882336 0.425770 O\n0.750000 0.117664 0.574230 O\n0.750000 0.617664 0.925770 O\n0.250000 0.382336 0.074230 O\n0.250000 0.781136 0.690819 O\n0.750000 0.218864 0.309181 O\n0.750000 0.718864 0.190819 O\n0.250000 0.281136 0.809181 O\n0.250000 0.613599 0.538606 O\n0.750000 0.386401 0.461394 O\n0.750000 0.886401 0.038606 O\n0.250000 0.113599 0.961394 O\n0.015139 0.878028 0.547074 O\n0.984861 0.121972 0.452926 O\n0.984861 0.621972 0.047074 O\n0.515139 0.121972 0.452926 O\n0.015139 0.378028 0.952926 O\n0.484861 0.878028 0.547074 O\n0.484861 0.378028 0.952926 O\n0.515139 0.621972 0.047074 O\n0.522572 0.554236 0.783203 O\n0.477428 0.445764 0.216797 O\n0.477428 0.945764 0.283203 O\n0.022572 0.445764 0.216797 O\n0.522572 0.054236 0.716797 O\n0.977428 0.554236 0.783203 O\n0.977428 0.054236 0.716797 O\n0.022572 0.945764 0.283203 O\n0.250000 0.564315 0.908336 O\n0.750000 0.435685 0.091664 O\n0.750000 0.935685 0.408336 O\n0.250000 0.064315 0.591664 O\n",
"nsites": 60,
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"elements": [
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"Mo",
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],
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"density_atomic": 0.05930372596407309,
"volume": 1011.740814335152,
"volume_molar": 10.154742660938853,
"formula_full": "Na4 Mo12 N4 O40",
"formula_reduced": "NaMo3NO10",
"formula_anonymous": "ABC3D10",
"energy": -447.87083642,
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"updated_at": "2021-11-28T01:34:53.127000Z",
"spacegroup": 62
},
{
"id": "mp-1208138",
"created_at": "2022-09-04T14:40:19.051591Z",
"structure_string": "V6 Pb4 O18\n1.0\n8.318622 3.848154 0.000000\n-8.318622 3.848154 0.000000\n0.000000 3.551307 6.202698\nV Pb O\n6 4 18\ndirect\n0.538453 0.026264 0.220828 V\n0.026264 0.538453 0.720828 V\n0.582660 0.422894 0.003879 V\n0.422894 0.582660 0.503879 V\n0.841832 0.162372 0.502777 V\n0.162372 0.841832 0.002777 V\n0.951883 0.044985 0.000470 Pb\n0.044985 0.951883 0.500470 Pb\n0.381205 0.622228 0.004236 Pb\n0.622228 0.381205 0.504236 Pb\n0.387642 0.933929 0.038152 O\n0.933929 0.387642 0.538152 O\n0.613972 0.051698 0.465674 O\n0.051698 0.613972 0.965674 O\n0.788961 0.217487 0.002253 O\n0.217487 0.788961 0.502253 O\n0.641975 0.674824 0.540424 O\n0.674824 0.641975 0.040424 O\n0.025372 0.222009 0.278125 O\n0.222009 0.025372 0.778125 O\n0.791260 0.983517 0.724725 O\n0.983517 0.791260 0.224725 O\n0.511217 0.784635 0.261101 O\n0.784635 0.511217 0.761101 O\n0.312765 0.355703 0.478148 O\n0.355703 0.312765 0.978148 O\n0.510608 0.225251 0.234708 O\n0.225251 0.510608 0.734708 O\n",
"nsites": 28,
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"elements": [
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"Pb",
"O"
],
"chemical_system": "O-Pb-V",
"density": 5.947959983372967,
"density_atomic": 0.07050883922259228,
"volume": 397.1133308776455,
"volume_molar": 8.540972772205842,
"formula_full": "V6 Pb4 O18",
"formula_reduced": "V3Pb2O9",
"formula_anonymous": "A2B3C9",
"energy": -219.91968974,
"energy_per_atom": -7.854274633571428,
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"updated_at": "2021-11-28T01:34:53.128000Z",
"spacegroup": 9
},
{
"id": "mp-1079663",
"created_at": "2022-09-04T14:40:14.309984Z",
"structure_string": "Cs2 Ca1 Cl4 O2\n1.0\n4.944672 0.000000 0.000000\n-1.161378 7.432922 0.000000\n-0.207000 -3.466806 7.452889\nCs Ca Cl O\n2 1 4 2\ndirect\n0.782373 0.179987 0.818869 Cs\n0.217627 0.820013 0.181131 Cs\n0.500000 0.500000 0.500000 Ca\n0.856827 0.207321 0.409727 Cl\n0.143173 0.792679 0.590273 Cl\n0.667222 0.665155 0.857294 Cl\n0.332778 0.334845 0.142706 Cl\n0.157798 0.272752 0.533336 O\n0.842202 0.727248 0.466664 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Cs",
"Ca",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-Cs-O",
"density": 2.9080162624107646,
"density_atomic": 0.032856461696220036,
"volume": 273.9187220830721,
"volume_molar": 18.32863445759534,
"formula_full": "Cs2 Ca1 Cl4 O2",
"formula_reduced": "Cs2Ca(Cl2O)2",
"formula_anonymous": "AB2C2D4",
"energy": -35.63613385,
"energy_per_atom": -3.959570427777778,
"energy_above_hull": null,
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"band_gap": 2.7473,
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"total_magnetization": 7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.128000Z",
"spacegroup": 2
},
{
"id": "mp-1095887",
"created_at": "2022-09-04T14:40:06.859915Z",
"structure_string": "Al2 Co1 Rh1\n1.0\n-8.209821 0.005244 -4.731379\n-8.299550 0.072679 4.886098\n-5.540057 7.877701 0.106518\nAl Co Rh\n2 1 1\ndirect\n0.747581 0.999905 0.999905 Al\n0.252419 0.000095 0.000095 Al\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
"Al",
"Co",
"Rh"
],
"chemical_system": "Al-Co-Rh",
"density": 0.5749709532508168,
"density_atomic": 0.0064180307312311944,
"volume": 623.2441332097931,
"volume_molar": 93.83159745083911,
"formula_full": "Al2 Co1 Rh1",
"formula_reduced": "Al2CoRh",
"formula_anonymous": "ABC2",
"energy": -13.27663042,
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"energy_above_hull": null,
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"band_gap": 0.0701999999999998,
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"updated_at": "2021-11-28T01:34:53.132000Z",
"spacegroup": 71
},
{
"id": "mp-1211919",
"created_at": "2022-09-04T14:40:09.257800Z",
"structure_string": "K2 H4 Os2 Br8 N2\n1.0\n0.000000 0.000000 -7.718607\n-4.564480 -7.989773 0.000000\n-4.564480 7.989773 0.000000\nK H Os Br N\n2 4 2 8 2\ndirect\n0.728115 0.309415 0.690585 K\n0.228115 0.690585 0.309415 K\n0.741459 0.657635 0.342365 H\n0.241459 0.342365 0.657635 H\n0.946901 0.782006 0.217994 H\n0.446901 0.217994 0.782006 H\n0.733675 0.819825 0.180175 Os\n0.233675 0.180175 0.819825 Os\n0.745684 0.507099 0.133536 Br\n0.245684 0.492901 0.866464 Br\n0.245684 0.133536 0.507099 Br\n0.745684 0.866464 0.492901 Br\n0.789689 0.737382 0.885481 Br\n0.289689 0.262618 0.114519 Br\n0.289689 0.885481 0.737382 Br\n0.789689 0.114519 0.262618 Br\n0.517104 0.801989 0.198011 N\n0.017104 0.198011 0.801989 N\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"H",
"Os",
"Br",
"N"
],
"chemical_system": "Br-H-K-N-Os",
"density": 3.332785847053969,
"density_atomic": 0.031972590943291565,
"volume": 562.982212856188,
"volume_molar": 18.83532295109025,
"formula_full": "K2 H4 Os2 Br8 N2",
"formula_reduced": "KH2OsBr4N",
"formula_anonymous": "ABCD2E4",
"energy": -75.65253581,
"energy_per_atom": -4.202918656111112,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:53.133000Z",
"spacegroup": 36
},
{
"id": "mp-1110795",
"created_at": "2022-09-04T14:40:35.453304Z",
"structure_string": "Rb2 Sc1 Ag1 Cl6\n1.0\n0.000000 5.240007 5.240007\n5.240007 0.000000 5.240007\n5.240007 5.240007 0.000000\nRb Sc Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.761397 0.238603 0.238603 Cl\n0.238603 0.238603 0.761397 Cl\n0.238603 0.761397 0.761397 Cl\n0.238603 0.761397 0.238603 Cl\n0.761397 0.238603 0.761397 Cl\n0.761397 0.761397 0.238603 Cl\n",
"nsites": 10,
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"elements": [
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"Sc",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Rb-Sc",
"density": 3.095816312097559,
"density_atomic": 0.03475156784332238,
"volume": 287.7568012207406,
"volume_molar": 17.329119615986396,
"formula_full": "Rb2 Sc1 Ag1 Cl6",
"formula_reduced": "Rb2ScAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.43452415,
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"updated_at": "2021-11-28T01:34:53.133000Z",
"spacegroup": 225
},
{
"id": "mp-557968",
"created_at": "2022-09-04T14:40:05.683917Z",
"structure_string": "Ba16 Ti16 Si16 O72 F16\n1.0\n8.872578 0.000000 0.000000\n0.000000 10.950901 0.000000\n0.000000 0.000000 19.042141\nBa Ti Si O F\n16 16 16 72 16\ndirect\n0.746946 0.699218 0.781338 Ba\n0.246946 0.699218 0.718662 Ba\n0.256473 0.503745 0.027158 Ba\n0.756473 0.996255 0.972842 Ba\n0.253054 0.199218 0.718662 Ba\n0.753054 0.199218 0.781338 Ba\n0.253054 0.300782 0.218662 Ba\n0.756473 0.503745 0.472842 Ba\n0.743527 0.003745 0.472842 Ba\n0.753054 0.300782 0.281338 Ba\n0.746946 0.800782 0.281338 Ba\n0.243527 0.003745 0.027158 Ba\n0.246946 0.800782 0.218662 Ba\n0.743527 0.496255 0.972842 Ba\n0.243527 0.496255 0.527158 Ba\n0.256473 0.996255 0.527158 Ba\n0.050484 0.237624 0.922743 Ti\n0.969064 0.540623 0.162287 Ti\n0.969064 0.959377 0.662287 Ti\n0.949516 0.762376 0.077257 Ti\n0.030936 0.459377 0.837713 Ti\n0.449516 0.762376 0.422743 Ti\n0.550484 0.237624 0.577257 Ti\n0.449516 0.737624 0.922743 Ti\n0.550484 0.262376 0.077257 Ti\n0.530936 0.040623 0.162287 Ti\n0.530936 0.459377 0.662287 Ti\n0.030936 0.040623 0.337713 Ti\n0.949516 0.737624 0.577257 Ti\n0.469064 0.540623 0.337713 Ti\n0.050484 0.262376 0.422743 Ti\n0.469064 0.959377 0.837713 Ti\n0.583976 0.517473 0.168788 Si\n0.416024 0.482527 0.831212 Si\n0.083976 0.982527 0.831212 Si\n0.440330 0.258596 0.409916 Si\n0.559670 0.741404 0.590084 Si\n0.440330 0.241404 0.909916 Si\n0.916024 0.482527 0.668788 Si\n0.059670 0.758596 0.409916 Si\n0.059670 0.741404 0.909916 Si\n0.940330 0.258596 0.090084 Si\n0.083976 0.517473 0.331212 Si\n0.940330 0.241404 0.590084 Si\n0.916024 0.017473 0.168788 Si\n0.416024 0.017473 0.331212 Si\n0.583976 0.982527 0.668788 Si\n0.559670 0.758596 0.090084 Si\n0.733034 0.996684 0.174585 O\n0.980705 0.808458 0.977222 O\n0.970147 0.620992 0.882592 O\n0.519295 0.191542 0.477222 O\n0.493165 0.970738 0.258297 O\n0.970147 0.879008 0.382592 O\n0.233034 0.996684 0.325415 O\n0.953784 0.790405 0.677584 O\n0.766966 0.496684 0.174585 O\n0.262885 0.285144 0.429134 O\n0.762885 0.214856 0.570866 O\n0.470147 0.620992 0.617408 O\n0.737115 0.785144 0.070866 O\n0.506835 0.470738 0.241703 O\n0.529853 0.120992 0.882592 O\n0.446810 0.166398 0.339766 O\n0.546216 0.209595 0.177584 O\n0.980705 0.691542 0.477222 O\n0.461547 0.905127 0.937092 O\n0.453784 0.790405 0.822416 O\n0.538453 0.405127 0.562908 O\n0.538453 0.094873 0.062908 O\n0.053190 0.666398 0.339766 O\n0.029853 0.120992 0.617408 O\n0.480705 0.691542 0.022778 O\n0.053190 0.833602 0.839766 O\n0.046216 0.209595 0.322416 O\n0.019295 0.308458 0.522778 O\n0.029853 0.379008 0.117408 O\n0.262885 0.214856 0.929134 O\n0.946810 0.166398 0.160234 O\n0.737115 0.714856 0.570866 O\n0.493165 0.529262 0.758297 O\n0.977690 0.555367 0.600479 O\n0.553190 0.666398 0.160234 O\n0.046216 0.290405 0.822416 O\n0.266966 0.496684 0.325415 O\n0.477690 0.555367 0.899521 O\n0.762885 0.285144 0.070866 O\n0.266966 0.003316 0.825415 O\n0.733034 0.503316 0.674585 O\n0.470147 0.879008 0.117408 O\n0.766966 0.003316 0.674585 O\n0.461547 0.594873 0.437092 O\n0.553190 0.833602 0.660234 O\n0.977690 0.944633 0.100479 O\n0.038453 0.094873 0.437092 O\n0.961547 0.905127 0.562908 O\n0.022310 0.055367 0.899521 O\n0.237115 0.785144 0.429134 O\n0.522310 0.444633 0.100479 O\n0.953784 0.709595 0.177584 O\n0.961547 0.594873 0.062908 O\n0.522310 0.055367 0.600479 O\n0.480705 0.808458 0.522778 O\n0.237115 0.714856 0.929134 O\n0.993165 0.529262 0.741703 O\n0.019295 0.191542 0.022778 O\n0.022310 0.444633 0.399521 O\n0.946810 0.333602 0.660234 O\n0.529853 0.379008 0.382592 O\n0.006835 0.470738 0.258297 O\n0.477690 0.944633 0.399521 O\n0.038453 0.405127 0.937092 O\n0.233034 0.503316 0.825415 O\n0.006835 0.029262 0.758297 O\n0.519295 0.308458 0.977222 O\n0.546216 0.290405 0.677584 O\n0.453784 0.709595 0.322416 O\n0.993165 0.970738 0.241703 O\n0.506835 0.029262 0.741703 O\n0.446810 0.333602 0.839766 O\n0.822812 0.271694 0.416654 F\n0.299016 0.057967 0.164026 F\n0.799016 0.057967 0.335974 F\n0.200984 0.557967 0.164026 F\n0.677188 0.728306 0.916654 F\n0.822812 0.228306 0.916654 F\n0.299016 0.442033 0.664026 F\n0.322812 0.228306 0.583346 F\n0.700984 0.557967 0.335974 F\n0.200984 0.942033 0.664026 F\n0.322812 0.271694 0.083346 F\n0.700984 0.942033 0.835974 F\n0.677188 0.771694 0.416654 F\n0.177188 0.771694 0.083346 F\n0.799016 0.442033 0.835974 F\n0.177188 0.728306 0.583346 F\n",
"nsites": 136,
"nelements": 5,
"elements": [
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"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ba-F-O-Si-Ti",
"density": 4.369383716427951,
"density_atomic": 0.07350611216777961,
"volume": 1850.1862768850633,
"volume_molar": 8.192707493839842,
"formula_full": "Ba16 Ti16 Si16 O72 F16",
"formula_reduced": "Ba2Ti2Si2O9F2",
"formula_anonymous": "A2B2C2D2E9",
"energy": -1114.70332287,
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"updated_at": "2021-11-28T01:34:53.133000Z",
"spacegroup": 61
},
{
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{
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{
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]
}