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{
"id": "mp-1264059",
"created_at": "2022-09-04T14:41:35.814144Z",
"structure_string": "Mg4 V4 Si4 O20\n1.0\n3.201936 -0.025459 -4.357347\n2.734056 -6.421256 -0.161098\n-6.436527 -6.562508 -4.183583\nMg V Si O\n4 4 4 20\ndirect\n0.545104 0.871496 0.324384 Mg\n0.045357 0.371600 0.824354 Mg\n0.494082 0.023745 0.680337 Mg\n0.994826 0.522613 0.180201 Mg\n0.988395 0.993679 0.494552 V\n0.511553 0.978078 0.006571 V\n0.488409 0.493643 0.994603 V\n0.011361 0.478333 0.506471 V\n0.475109 0.604675 0.652335 Si\n0.975121 0.104576 0.152322 Si\n0.517254 0.395868 0.346409 Si\n0.017329 0.895952 0.846368 Si\n0.270972 0.462018 0.657068 O\n0.770601 0.962346 0.157090 O\n0.629553 0.167825 0.486110 O\n0.129616 0.668004 0.986063 O\n0.371764 0.829891 0.508315 O\n0.872303 0.329951 0.008388 O\n0.713262 0.545404 0.347594 O\n0.213341 0.045477 0.847592 O\n0.468653 0.352229 0.199999 O\n0.968800 0.852209 0.700020 O\n0.271814 0.966520 0.152350 O\n0.771876 0.466932 0.652272 O\n0.720404 0.029409 0.851172 O\n0.220307 0.529311 0.351136 O\n0.497001 0.681520 0.788034 O\n0.997259 0.181325 0.288044 O\n0.123663 0.194755 0.551068 O\n0.623778 0.694726 0.051090 O\n0.890071 0.797685 0.448774 O\n0.390188 0.297646 0.949033 O\n",
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"spacegroup": 1
},
{
"id": "mp-1027955",
"created_at": "2022-09-04T14:39:29.366419Z",
"structure_string": "Li1 Mg14 Zn1\n1.0\n6.305231 0.000000 0.000000\n-3.152616 5.460490 0.000000\n0.000000 -0.000000 10.190652\nLi Mg Zn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Li\n0.165183 0.832591 0.125000 Mg\n0.167083 0.833541 0.625000 Mg\n0.667409 0.334817 0.125000 Mg\n0.666459 0.332917 0.625000 Mg\n0.667409 0.832591 0.125000 Mg\n0.666459 0.833541 0.625000 Mg\n0.331202 0.168798 0.372764 Mg\n0.331202 0.168798 0.877236 Mg\n0.331202 0.662406 0.372764 Mg\n0.331202 0.662406 0.877236 Mg\n0.837594 0.168798 0.372764 Mg\n0.837594 0.168798 0.877236 Mg\n0.833333 0.666667 0.375976 Mg\n0.833333 0.666667 0.874024 Mg\n0.166667 0.333333 0.125000 Zn\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Li-Mg-Zn",
"density": 1.9528315494771864,
"density_atomic": 0.04560215782302208,
"volume": 350.86059002064286,
"volume_molar": 13.205824126506018,
"formula_full": "Li1 Mg14 Zn1",
"formula_reduced": "LiMg14Zn",
"formula_anonymous": "ABC14",
"energy": -25.71544157,
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"updated_at": "2021-11-28T01:34:23.749000Z",
"spacegroup": 187
},
{
"id": "mp-1095548",
"created_at": "2022-09-04T14:42:11.176812Z",
"structure_string": "Ta4 P4 Rh4\n1.0\n3.781943 0.000000 0.000000\n0.000000 6.311532 0.000000\n0.000000 0.000000 7.212805\nTa P Rh\n4 4 4\ndirect\n0.250000 0.030615 0.833311 Ta\n0.250000 0.530615 0.666689 Ta\n0.750000 0.969385 0.166689 Ta\n0.750000 0.469385 0.333311 Ta\n0.250000 0.762172 0.374374 P\n0.250000 0.262172 0.125626 P\n0.750000 0.237828 0.625626 P\n0.750000 0.737828 0.874374 P\n0.250000 0.148172 0.435650 Rh\n0.250000 0.648172 0.064350 Rh\n0.750000 0.851828 0.564350 Rh\n0.750000 0.351828 0.935650 Rh\n",
"nsites": 12,
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"elements": [
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],
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"density": 12.145832765136062,
"density_atomic": 0.06969911881137589,
"volume": 172.168604203952,
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"formula_full": "Ta4 P4 Rh4",
"formula_reduced": "TaPRh",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:37.093000Z",
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},
{
"id": "mp-584637",
"created_at": "2022-09-04T14:42:11.137721Z",
"structure_string": "Cr2 P6 O18\n1.0\n6.610704 0.007564 -0.013584\n3.289254 5.734270 -0.013607\n-0.007489 -0.004381 9.672110\nCr P O\n2 6 18\ndirect\n0.664100 0.667385 0.499935 Cr\n0.667381 0.664069 0.999933 Cr\n0.776621 0.935342 0.752022 P\n0.935333 0.776627 0.251965 P\n0.284568 0.778147 0.747852 P\n0.778146 0.284566 0.247814 P\n0.934545 0.285842 0.749961 P\n0.285844 0.934545 0.249917 P\n0.674454 0.406757 0.113648 O\n0.406780 0.674502 0.613716 O\n0.416259 0.673283 0.879217 O\n0.673344 0.416272 0.379152 O\n0.908436 0.414716 0.617751 O\n0.414729 0.908473 0.117676 O\n0.755658 0.186800 0.750154 O\n0.186795 0.755655 0.250095 O\n0.185794 0.055840 0.747931 O\n0.055828 0.185795 0.247875 O\n0.669854 0.911431 0.620320 O\n0.911438 0.669806 0.120246 O\n0.411382 0.914899 0.383124 O\n0.914937 0.411379 0.883197 O\n0.054035 0.757143 0.751540 O\n0.757139 0.054037 0.251483 O\n0.674907 0.913180 0.885857 O\n0.913155 0.674968 0.385779 O\n",
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"elements": [
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"density": 2.618687265422706,
"density_atomic": 0.07095979161459322,
"volume": 366.4046836723373,
"volume_molar": 8.48669453922342,
"formula_full": "Cr2 P6 O18",
"formula_reduced": "Cr(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -208.35872936,
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"updated_at": "2021-11-28T01:35:37.243000Z",
"spacegroup": 9
},
{
"id": "mp-1223168",
"created_at": "2022-09-04T14:45:52.699126Z",
"structure_string": "La3 Nd1 Cu2 O8\n1.0\n-5.346112 0.000000 0.000000\n0.000000 -5.510831 0.008132\n-2.673056 -0.009885 6.544721\nLa Nd Cu O\n3 1 2 8\ndirect\n0.140591 0.512191 0.718818 La\n0.640352 0.986761 0.719296 La\n0.360945 0.012557 0.278109 La\n0.863018 0.482896 0.273964 Nd\n0.498780 0.499566 0.002440 Cu\n0.999727 0.998178 0.000547 Cu\n0.761185 0.250036 0.979041 O\n0.738253 0.747046 0.026938 O\n0.234808 0.747046 0.026938 O\n0.259774 0.250036 0.979041 O\n0.688369 0.557990 0.623262 O\n0.314644 0.446788 0.370712 O\n0.813742 0.061790 0.372516 O\n0.185811 0.947117 0.628377 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 7.027780928740399,
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"volume": 192.8169971819682,
"volume_molar": 8.294079271073826,
"formula_full": "La3 Nd1 Cu2 O8",
"formula_reduced": "La3Nd(CuO4)2",
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"energy": -108.83193218,
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{
"id": "mp-1206799",
"created_at": "2022-09-04T14:44:02.983130Z",
"structure_string": "Ba1 Ga2 H2\n1.0\n2.285229 -3.958133 0.000000\n2.285229 3.958133 0.000000\n0.000000 0.000000 4.919158\nBa Ga H\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.468396 Ga\n0.666667 0.333333 0.531604 Ga\n0.333333 0.666667 0.124515 H\n0.666667 0.333333 0.875485 H\n",
"nsites": 5,
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"elements": [
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"density": 5.202159540578896,
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"volume": 88.9899325390823,
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"formula_full": "Ba1 Ga2 H2",
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"formula_anonymous": "AB2C2",
"energy": -17.27562672,
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{
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"structure_string": "Tm2 Al1 Si2\n1.0\n-2.010960 2.892105 4.257313\n2.010960 -2.892105 4.257313\n2.010960 2.892105 -4.257313\nTm Al Si\n2 1 2\ndirect\n0.711175 0.211175 0.500000 Tm\n0.288825 0.788825 0.500000 Tm\n0.000000 0.000000 0.000000 Al\n0.289042 0.500000 0.789042 Si\n0.710958 0.500000 0.210958 Si\n",
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"volume": 99.04055392893582,
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"formula_full": "Tm2 Al1 Si2",
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{
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{
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"created_at": "2022-09-04T14:43:10.351650Z",
"structure_string": "K6 Sn4 S6 Cl2 O24\n1.0\n7.676595 0.000000 0.000000\n0.000000 10.287507 0.000000\n0.000000 5.078479 9.080785\nK Sn S Cl O\n6 4 6 2 24\ndirect\n0.975669 0.321320 0.331579 K\n0.491083 0.328393 0.338143 K\n0.719487 0.007846 0.749439 K\n0.219487 0.992154 0.250561 K\n0.475669 0.678680 0.668421 K\n0.991083 0.671607 0.661857 K\n0.185675 0.729538 0.013333 Sn\n0.184972 0.233413 0.744769 Sn\n0.684972 0.766587 0.255231 Sn\n0.685675 0.270462 0.986667 Sn\n0.244464 0.593262 0.373099 S\n0.245597 0.389564 0.022414 S\n0.230311 0.043025 0.596308 S\n0.730311 0.956975 0.403692 S\n0.745597 0.610436 0.977586 S\n0.744464 0.406738 0.626901 S\n0.002569 0.003229 0.979251 Cl\n0.502569 0.996771 0.020749 Cl\n0.103293 0.645567 0.255078 O\n0.416773 0.629606 0.292900 O\n0.228599 0.428562 0.465573 O\n0.726793 0.329868 0.540153 O\n0.740253 0.505829 0.136934 O\n0.237746 0.474915 0.107876 O\n0.070430 0.108382 0.635237 O\n0.382904 0.095714 0.648264 O\n0.418396 0.306089 0.064469 O\n0.234268 0.106277 0.434853 O\n0.102557 0.280827 0.073198 O\n0.718463 0.120888 0.327118 O\n0.218463 0.879112 0.672882 O\n0.602557 0.719173 0.926802 O\n0.734268 0.893723 0.565147 O\n0.918396 0.693911 0.935531 O\n0.882904 0.904286 0.351736 O\n0.570430 0.891618 0.364763 O\n0.737746 0.525085 0.892124 O\n0.240253 0.494171 0.863066 O\n0.226793 0.670132 0.459847 O\n0.728599 0.571438 0.534427 O\n0.916773 0.370394 0.707100 O\n0.603293 0.354433 0.744922 O\n",
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"formula_full": "K6 Sn4 S6 Cl2 O24",
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{
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"created_at": "2022-09-04T14:42:49.562656Z",
"structure_string": "B5 Ir3 W2\n1.0\n-1.448877 2.362260 7.908507\n1.448877 -2.362260 7.908507\n1.448877 2.362260 -7.908507\nB Ir W\n5 3 2\ndirect\n0.520437 0.220892 0.299545 B\n0.078652 0.779108 0.299545 B\n0.921881 0.221500 0.700381 B\n0.478881 0.778500 0.700381 B\n0.653934 0.500000 0.153934 B\n0.998440 0.000000 0.998440 Ir\n0.404732 0.905020 0.499712 Ir\n0.594691 0.094980 0.499712 Ir\n0.151284 0.651609 0.499676 W\n0.848067 0.348391 0.499676 W\n",
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{
"id": "mp-1200522",
"created_at": "2022-09-04T14:42:48.517086Z",
"structure_string": "Na8 La4 H8 C20 O44\n1.0\n11.821485 0.000000 0.000000\n0.000000 7.910069 0.000000\n0.000000 5.613846 11.909788\nNa La H C O\n8 4 8 20 44\ndirect\n0.793446 0.783395 0.574706 Na\n0.706554 0.783395 0.074706 Na\n0.206554 0.216605 0.425294 Na\n0.293446 0.216605 0.925294 Na\n0.188643 0.220829 0.166371 Na\n0.311357 0.220829 0.666371 Na\n0.811357 0.779171 0.833629 Na\n0.688643 0.779171 0.333629 Na\n0.814561 0.295939 0.825898 La\n0.685439 0.295939 0.325898 La\n0.185439 0.704061 0.174102 La\n0.314561 0.704061 0.674102 La\n0.933854 0.799661 0.370987 H\n0.566146 0.799661 0.870987 H\n0.066146 0.200339 0.629013 H\n0.433854 0.200339 0.129013 H\n0.900864 0.995721 0.362184 H\n0.599136 0.995721 0.862184 H\n0.099136 0.004279 0.637816 H\n0.400864 0.004279 0.137816 H\n0.026109 0.082418 0.010041 C\n0.473891 0.082418 0.510041 C\n0.973891 0.917582 0.989959 C\n0.526109 0.917582 0.489959 C\n0.078374 0.413335 0.738906 C\n0.421626 0.413335 0.238906 C\n0.921626 0.586665 0.261094 C\n0.578374 0.586665 0.761094 C\n0.031283 0.605539 0.727232 C\n0.468717 0.605539 0.227232 C\n0.968717 0.394461 0.272768 C\n0.531283 0.394461 0.772768 C\n0.757883 0.388177 0.551140 C\n0.742117 0.388177 0.051140 C\n0.242117 0.611823 0.448860 C\n0.257883 0.611823 0.948860 C\n0.778513 0.174620 0.601533 C\n0.721487 0.174620 0.101533 C\n0.221487 0.825380 0.398467 C\n0.278513 0.825380 0.898467 C\n0.977141 0.238227 0.966292 O\n0.522859 0.238227 0.466292 O\n0.022859 0.761773 0.033708 O\n0.477141 0.761773 0.533708 O\n0.116004 0.046564 0.069484 O\n0.383996 0.046564 0.569484 O\n0.883996 0.953436 0.930516 O\n0.616004 0.953436 0.430516 O\n0.006507 0.297544 0.734287 O\n0.493493 0.297544 0.234287 O\n0.993493 0.702456 0.265713 O\n0.506507 0.702456 0.765713 O\n0.184259 0.389093 0.749517 O\n0.315741 0.389093 0.249517 O\n0.815741 0.610907 0.250483 O\n0.684259 0.610907 0.750483 O\n0.926140 0.613395 0.745546 O\n0.573860 0.613395 0.245546 O\n0.073860 0.386605 0.254454 O\n0.426140 0.386605 0.754454 O\n0.100635 0.739952 0.698225 O\n0.399365 0.739952 0.198225 O\n0.899365 0.260048 0.301775 O\n0.600635 0.260048 0.801775 O\n0.782409 0.470157 0.612470 O\n0.717591 0.470157 0.112470 O\n0.217591 0.529843 0.387530 O\n0.282409 0.529843 0.887530 O\n0.719556 0.465676 0.452367 O\n0.780444 0.465676 0.952367 O\n0.280444 0.534324 0.547633 O\n0.219556 0.534324 0.047633 O\n0.796709 0.093163 0.706442 O\n0.703291 0.093163 0.206442 O\n0.203291 0.906837 0.293558 O\n0.296709 0.906837 0.793558 O\n0.776302 0.099951 0.533471 O\n0.723698 0.099951 0.033471 O\n0.223698 0.900049 0.466529 O\n0.276302 0.900049 0.966529 O\n0.883928 0.861595 0.404132 O\n0.616072 0.861595 0.904132 O\n0.116072 0.138405 0.595868 O\n0.383928 0.138405 0.095868 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Na",
"La",
"H",
"C",
"O"
],
"chemical_system": "C-H-La-Na-O",
"density": 2.5225484073602233,
"density_atomic": 0.07542632494667068,
"volume": 1113.6695319491073,
"volume_molar": 7.984136525620048,
"formula_full": "Na8 La4 H8 C20 O44",
"formula_reduced": "Na2LaH2C5O11",
"formula_anonymous": "AB2C2D5E11",
"energy": -627.54575904,
"energy_per_atom": -7.470782845714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.88575904,
"band_gap": 3.4055000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.188000Z",
"spacegroup": 14
},
{
"id": "mp-1235249",
"created_at": "2022-09-04T14:40:41.332215Z",
"structure_string": "Li1 Si2 Ag8 O8\n1.0\n5.401473 0.000000 0.000000\n0.000000 6.114407 -0.198863\n0.000000 -0.225837 8.690306\nLi Si Ag O\n1 2 8 8\ndirect\n0.270567 0.250000 0.750000 Li\n0.772079 0.250000 0.250000 Si\n0.247774 0.750000 0.750000 Si\n0.270507 0.054094 0.438097 Ag\n0.750979 0.634972 0.013982 Ag\n0.750979 0.865028 0.486018 Ag\n0.717920 0.422529 0.612003 Ag\n0.717920 0.077471 0.887997 Ag\n0.312115 0.563222 0.407661 Ag\n0.270507 0.445906 0.061903 Ag\n0.312115 0.936778 0.092339 Ag\n0.415830 0.528169 0.781401 O\n0.940137 0.275705 0.410238 O\n0.070193 0.809714 0.902731 O\n0.602107 0.475991 0.239223 O\n0.940137 0.224295 0.089762 O\n0.415830 0.971831 0.718599 O\n0.070193 0.690286 0.597269 O\n0.602107 0.024009 0.260777 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-Li-O-Si",
"density": 6.103473489013148,
"density_atomic": 0.06625508259936162,
"volume": 286.7704522367174,
"volume_molar": 9.089326469359838,
"formula_full": "Li1 Si2 Ag8 O8",
"formula_reduced": "LiSi2(AgO)8",
"formula_anonymous": "AB2C8D8",
"energy": -99.07567949,
"energy_per_atom": -5.214509446842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.57967949,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 5.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.810000Z",
"spacegroup": 3
}
]
}