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{
"id": "mp-1226954",
"created_at": "2022-09-04T14:43:59.701528Z",
"structure_string": "Ce2 Mg1 Zn1\n1.0\n3.729025 0.000000 0.000000\n0.000000 3.729025 0.000000\n0.000000 0.000000 7.377266\nCe Mg Zn\n2 1 1\ndirect\n0.000000 0.000000 0.776845 Ce\n0.000000 0.000000 0.223155 Ce\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Zn\n",
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{
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"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.446010 4.912099 0.000000\n-1.446010 4.912099 0.000000\n0.000000 3.141780 12.950853\nLi Mn Co O\n6 2 2 10\ndirect\n0.500000 0.500000 0.500000 Li\n0.894502 0.894502 0.717171 Li\n0.311925 0.311925 0.914877 Li\n0.688075 0.688075 0.085123 Li\n0.105498 0.105498 0.282829 Li\n0.000000 0.000000 0.000000 Li\n0.801987 0.801987 0.398335 Mn\n0.198013 0.198013 0.601665 Mn\n0.602737 0.602737 0.821469 Co\n0.397263 0.397263 0.178531 Co\n0.433827 0.433827 0.363581 O\n0.833306 0.833306 0.546374 O\n0.240732 0.240732 0.731014 O\n0.656101 0.656101 0.939133 O\n0.036956 0.036956 0.156560 O\n0.566173 0.566173 0.636419 O\n0.963044 0.963044 0.843440 O\n0.343899 0.343899 0.060867 O\n0.759268 0.759268 0.268986 O\n0.166694 0.166694 0.453626 O\n",
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"formula_full": "Li6 Mn2 Co2 O10",
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"updated_at": "2021-11-28T01:36:07.787000Z",
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},
{
"id": "mp-1228978",
"created_at": "2022-09-04T14:43:59.727590Z",
"structure_string": "Al1 Cd1 In1 S4\n1.0\n-1.948432 -3.376385 -0.000034\n1.949820 -3.377187 0.000000\n0.000589 -2.251117 12.683432\nAl Cd In S\n1 1 1 4\ndirect\n0.597328 0.597377 0.207919 Al\n0.835060 0.834997 0.494947 Cd\n0.067141 0.067269 0.798322 In\n0.540849 0.539486 0.380179 S\n0.703405 0.703286 0.890023 S\n0.953465 0.953864 0.138807 S\n0.129653 0.130622 0.609103 S\n",
"nsites": 7,
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"chemical_system": "Al-Cd-In-S",
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"volume": 166.95929548160996,
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"formula_full": "Al1 Cd1 In1 S4",
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"formula_anonymous": "ABCD4",
"energy": -30.73402207,
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"spacegroup": 160
},
{
"id": "mp-1183783",
"created_at": "2022-09-04T14:43:59.731086Z",
"structure_string": "Dy1 Er1 Ru2\n1.0\n0.000000 3.388523 3.388523\n3.388523 0.000000 3.388523\n3.388523 3.388523 0.000000\nDy Er Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Er\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
"nsites": 4,
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"formula_full": "Dy1 Er1 Ru2",
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{
"id": "mp-1663705",
"created_at": "2022-09-04T14:43:59.750844Z",
"structure_string": "Li14 Ni2 O8 F4\n1.0\n5.298246 0.166623 -0.195129\n-2.772974 1.418972 5.085785\n2.248641 -8.535119 5.258277\nLi Ni O F\n14 2 8 4\ndirect\n0.116367 0.066468 0.216656 Li\n0.102723 0.627298 0.744316 Li\n0.510595 0.965535 0.384593 Li\n0.583258 0.668591 0.145399 Li\n0.265666 0.212496 0.434615 Li\n0.216237 0.713852 0.970484 Li\n0.317297 0.344293 0.666417 Li\n0.711029 0.221756 0.075671 Li\n0.761219 0.768781 0.518924 Li\n0.479384 0.485830 0.917327 Li\n0.531945 0.034501 0.613092 Li\n0.959412 0.542978 0.283215 Li\n0.864819 0.891565 0.744539 Li\n0.624097 0.146902 0.854993 Li\n0.051754 0.057220 0.932822 Ni\n0.017147 0.494006 0.504431 Ni\n0.099421 0.825366 0.389553 O\n0.244608 0.974482 0.786676 O\n0.340059 0.131171 0.026169 O\n0.355007 0.682506 0.563835 O\n0.063086 0.375470 0.891904 O\n0.658895 0.314712 0.458930 O\n0.645826 0.824517 0.946090 O\n0.954952 0.161636 0.595956 O\n0.233789 0.393125 0.272622 F\n0.863611 0.553103 0.121543 F\n0.722232 0.977436 0.212501 F\n0.705562 0.544403 0.726732 F\n",
"nsites": 28,
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"elements": [
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"F"
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"chemical_system": "F-Li-Ni-O",
"density": 2.5755087983055267,
"density_atomic": 0.1037588207479713,
"volume": 269.85657506663074,
"volume_molar": 5.803979571652703,
"formula_full": "Li14 Ni2 O8 F4",
"formula_reduced": "Li7Ni(O2F)2",
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"spacegroup": 1
},
{
"id": "mp-774672",
"created_at": "2022-09-04T14:43:59.709489Z",
"structure_string": "Li4 Mn1 W3 O12\n1.0\n5.209947 0.000000 0.000000\n-0.011356 5.540687 0.000000\n-0.037655 -0.603406 7.634000\nLi Mn W O\n4 1 3 12\ndirect\n0.996960 0.437193 0.317182 Li\n0.504884 0.905528 0.764234 Li\n0.004776 0.517183 0.727911 Li\n0.489725 0.905780 0.315759 Li\n0.499580 0.488962 0.497366 Mn\n0.999646 0.985919 0.011924 W\n0.009159 0.005173 0.514518 W\n0.496920 0.476144 0.998419 W\n0.289196 0.179953 0.423754 O\n0.123247 0.003189 0.758232 O\n0.296512 0.810263 0.059672 O\n0.179204 0.713557 0.433041 O\n0.803330 0.708099 0.929387 O\n0.381599 0.532425 0.771355 O\n0.630123 0.529619 0.222642 O\n0.193954 0.302785 0.056955 O\n0.838667 0.311511 0.548306 O\n0.692945 0.194646 0.933203 O\n0.871621 0.012894 0.237619 O\n0.697952 0.836774 0.549719 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.22576915398128,
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"formula_full": "Li4 Mn1 W3 O12",
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"spacegroup": 1
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{
"id": "mp-1095493",
"created_at": "2022-09-04T14:43:59.710368Z",
"structure_string": "Cd4 Se8\n1.0\n6.746917 0.000000 0.000000\n0.000000 6.746917 0.000000\n0.000000 0.000000 6.746917\nCd Se\n4 8\ndirect\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.102522 0.897478 0.397478 Se\n0.897478 0.397478 0.102522 Se\n0.397478 0.102522 0.897478 Se\n0.602522 0.602522 0.602522 Se\n0.897478 0.102522 0.602522 Se\n0.102522 0.602522 0.897478 Se\n0.602522 0.897478 0.102522 Se\n0.397478 0.397478 0.397478 Se\n",
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"volume": 307.12565988219865,
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"formula_full": "Cd4 Se8",
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"spacegroup": 205
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{
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"structure_string": "Ta3 Al1 B8\n1.0\n1.530573 -2.651031 0.000000\n1.530573 2.651031 0.000000\n0.000000 0.000000 13.544273\nTa Al B\n3 1 8\ndirect\n0.000000 0.000000 0.745797 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.254203 Ta\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.879139 B\n0.666667 0.333333 0.624471 B\n0.666667 0.333333 0.375529 B\n0.666667 0.333333 0.120861 B\n0.333333 0.666667 0.879139 B\n0.333333 0.666667 0.624471 B\n0.333333 0.666667 0.375529 B\n0.333333 0.666667 0.120861 B\n",
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{
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{
"id": "mp-570707",
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"structure_string": "Nd4 Se8\n1.0\n4.200399 0.000000 0.000000\n0.000000 8.443633 0.000000\n0.000000 0.030170 8.552363\nNd Se\n4 8\ndirect\n0.277304 0.626720 0.725422 Nd\n0.722696 0.373280 0.274578 Nd\n0.222696 0.126720 0.725422 Nd\n0.777304 0.873280 0.274578 Nd\n0.185304 0.381115 0.002076 Se\n0.756949 0.874719 0.632209 Se\n0.243051 0.125281 0.367791 Se\n0.256949 0.625281 0.367791 Se\n0.685304 0.118885 0.997924 Se\n0.743051 0.374719 0.632209 Se\n0.814696 0.618885 0.997924 Se\n0.314696 0.881115 0.002076 Se\n",
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{
"id": "mp-728651",
"created_at": "2022-09-04T14:44:00.221874Z",
"structure_string": "Sb16 P16 C16 Cl48 O48\n1.0\n10.514374 0.000000 0.000000\n0.000000 18.409374 0.000000\n0.000000 3.434324 18.430503\nSb P C Cl O\n16 16 16 48 48\ndirect\n0.907680 0.976548 0.815854 Sb\n0.407680 0.523452 0.184146 Sb\n0.092320 0.023452 0.184146 Sb\n0.592320 0.476548 0.815854 Sb\n0.889151 0.796925 0.613524 Sb\n0.389151 0.703075 0.386476 Sb\n0.110849 0.203075 0.386476 Sb\n0.610849 0.296925 0.613524 Sb\n0.324570 0.930519 0.674484 Sb\n0.824570 0.569481 0.325516 Sb\n0.675430 0.069481 0.325516 Sb\n0.175430 0.430519 0.674484 Sb\n0.131120 0.719137 0.875089 Sb\n0.631120 0.780863 0.124911 Sb\n0.868880 0.280863 0.124911 Sb\n0.368880 0.219137 0.875089 Sb\n0.855886 0.803773 0.798006 P\n0.355886 0.696227 0.201994 P\n0.144114 0.196227 0.201994 P\n0.644114 0.303773 0.798006 P\n0.018303 0.961548 0.644517 P\n0.518303 0.538452 0.355483 P\n0.981697 0.038452 0.355483 P\n0.481697 0.461548 0.644517 P\n0.180947 0.757323 0.697588 P\n0.680947 0.742677 0.302412 P\n0.819053 0.242677 0.302412 P\n0.319053 0.257323 0.697588 P\n0.206929 0.904250 0.848305 P\n0.706929 0.595750 0.151695 P\n0.793071 0.095750 0.151695 P\n0.293071 0.404250 0.848305 P\n0.738976 0.735616 0.838453 C\n0.238976 0.764384 0.161547 C\n0.261024 0.264384 0.161547 C\n0.761024 0.235616 0.838453 C\n0.927345 0.035784 0.589974 C\n0.427345 0.464216 0.410026 C\n0.072655 0.964216 0.410026 C\n0.572655 0.535784 0.589974 C\n0.281776 0.716393 0.636773 C\n0.781776 0.783607 0.363227 C\n0.718224 0.283607 0.363227 C\n0.218224 0.216393 0.636773 C\n0.309850 0.930291 0.917458 C\n0.809850 0.569709 0.082542 C\n0.690150 0.069709 0.082542 C\n0.190150 0.430291 0.917458 C\n0.022583 0.087204 0.783024 Cl\n0.522583 0.412796 0.216976 Cl\n0.977417 0.912796 0.216976 Cl\n0.477417 0.587204 0.783024 Cl\n0.842600 0.993062 0.930969 Cl\n0.342600 0.506938 0.069031 Cl\n0.157400 0.006938 0.069031 Cl\n0.657400 0.493062 0.930969 Cl\n0.720537 0.021067 0.755123 Cl\n0.220537 0.478933 0.244877 Cl\n0.279463 0.978933 0.244877 Cl\n0.779463 0.521067 0.755123 Cl\n0.781721 0.683642 0.634746 Cl\n0.281721 0.816358 0.365254 Cl\n0.218279 0.316358 0.365254 Cl\n0.718279 0.183642 0.634746 Cl\n0.994628 0.779534 0.507838 Cl\n0.494628 0.720466 0.492162 Cl\n0.005372 0.220466 0.492162 Cl\n0.505372 0.279534 0.507838 Cl\n0.716915 0.865900 0.558031 Cl\n0.216915 0.634100 0.441969 Cl\n0.283085 0.134100 0.441969 Cl\n0.783085 0.365900 0.558031 Cl\n0.426410 0.045177 0.661572 Cl\n0.926410 0.454823 0.338428 Cl\n0.573590 0.954823 0.338428 Cl\n0.073590 0.545177 0.661572 Cl\n0.491910 0.856914 0.730663 Cl\n0.991910 0.643086 0.269337 Cl\n0.508090 0.143086 0.269337 Cl\n0.008090 0.356914 0.730663 Cl\n0.366897 0.909557 0.556893 Cl\n0.866897 0.590443 0.443107 Cl\n0.633103 0.090443 0.443107 Cl\n0.133103 0.409557 0.556893 Cl\n0.015339 0.609996 0.874190 Cl\n0.515339 0.890004 0.125810 Cl\n0.984661 0.390004 0.125810 Cl\n0.484661 0.109996 0.874190 Cl\n0.036419 0.745706 0.980855 Cl\n0.536419 0.754294 0.019145 Cl\n0.963581 0.254294 0.019145 Cl\n0.463581 0.245706 0.980855 Cl\n0.315067 0.662758 0.928741 Cl\n0.815067 0.837242 0.071259 Cl\n0.684933 0.337242 0.071259 Cl\n0.184933 0.162758 0.928741 Cl\n0.824718 0.872741 0.831544 O\n0.324718 0.627259 0.168456 O\n0.175282 0.127259 0.168456 O\n0.675282 0.372741 0.831544 O\n0.983526 0.898262 0.603345 O\n0.483526 0.601738 0.396655 O\n0.016474 0.101738 0.396655 O\n0.516474 0.398262 0.603345 O\n0.201964 0.840796 0.693950 O\n0.701964 0.659204 0.306050 O\n0.798036 0.159204 0.306050 O\n0.298036 0.340796 0.693950 O\n0.230494 0.819671 0.862063 O\n0.730494 0.680329 0.137937 O\n0.769506 0.180329 0.137937 O\n0.269506 0.319671 0.862063 O\n0.976701 0.939947 0.724482 O\n0.476701 0.560053 0.275518 O\n0.023299 0.060053 0.275518 O\n0.523299 0.439947 0.724482 O\n0.159495 0.984305 0.635715 O\n0.659495 0.515695 0.364285 O\n0.840505 0.015695 0.364285 O\n0.340505 0.484305 0.635715 O\n0.256897 0.946580 0.774714 O\n0.756897 0.553420 0.225286 O\n0.743103 0.053420 0.225286 O\n0.243103 0.446580 0.774714 O\n0.066898 0.923042 0.862857 O\n0.566898 0.576958 0.137143 O\n0.933102 0.076958 0.137143 O\n0.433102 0.423042 0.862857 O\n0.819735 0.810843 0.716626 O\n0.319735 0.689157 0.283374 O\n0.180265 0.189157 0.283374 O\n0.680265 0.310843 0.716626 O\n0.046986 0.742621 0.668975 O\n0.546986 0.757379 0.331025 O\n0.953014 0.257379 0.331025 O\n0.453014 0.242621 0.668975 O\n0.206738 0.712244 0.774922 O\n0.706738 0.787756 0.225078 O\n0.793262 0.287756 0.225078 O\n0.293262 0.212244 0.774922 O\n0.997036 0.781263 0.809263 O\n0.497036 0.718737 0.190737 O\n0.002964 0.218737 0.190737 O\n0.502964 0.281263 0.809263 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sb",
"P",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-P-Sb",
"density": 2.376503818673886,
"density_atomic": 0.04036480532624022,
"volume": 3567.464251001576,
"volume_molar": 14.919286024860735,
"formula_full": "Sb16 P16 C16 Cl48 O48",
"formula_reduced": "SbPC(ClO)3",
"formula_anonymous": "ABCD3E3",
"energy": -754.9820983,
"energy_per_atom": -5.242931238194444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -692.5340983,
"band_gap": 0.5151,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0067901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.837000Z",
"spacegroup": 14
},
{
"id": "mp-766038",
"created_at": "2022-09-04T14:43:54.851477Z",
"structure_string": "Li16 V8 Si8 O40\n1.0\n5.068464 0.000000 0.000000\n0.000000 12.694509 0.000000\n0.000000 6.220954 11.537770\nLi V Si O\n16 8 8 40\ndirect\n0.724278 0.847577 0.328481 Li\n0.772048 0.345639 0.086040 Li\n0.206756 0.176439 0.173858 Li\n0.721330 0.570611 0.584127 Li\n0.221330 0.929389 0.415873 Li\n0.706756 0.323561 0.826142 Li\n0.775722 0.347577 0.328481 Li\n0.727952 0.845639 0.086040 Li\n0.272048 0.154361 0.913960 Li\n0.224278 0.652423 0.671519 Li\n0.293244 0.676439 0.173858 Li\n0.778670 0.070611 0.584127 Li\n0.278670 0.429389 0.415873 Li\n0.793244 0.823561 0.826142 Li\n0.227952 0.654361 0.913960 Li\n0.275722 0.152423 0.671519 Li\n0.736131 0.129441 0.062139 V\n0.267510 0.691836 0.437399 V\n0.763869 0.629441 0.062139 V\n0.767510 0.808164 0.562601 V\n0.232490 0.191836 0.437399 V\n0.236131 0.370559 0.937861 V\n0.732490 0.308164 0.562601 V\n0.263869 0.870559 0.937861 V\n0.223861 0.933839 0.161579 Si\n0.218999 0.408491 0.661412 Si\n0.276139 0.433839 0.161579 Si\n0.718999 0.091509 0.338588 Si\n0.281001 0.908491 0.661412 Si\n0.723861 0.566161 0.838421 Si\n0.781001 0.591509 0.338588 Si\n0.776139 0.066161 0.838421 Si\n0.903837 0.962108 0.135870 O\n0.025204 0.215271 0.001250 O\n0.394219 0.058126 0.119667 O\n0.611596 0.663682 0.392422 O\n0.279249 0.856730 0.300772 O\n0.163456 0.361474 0.094745 O\n0.796608 0.154537 0.200911 O\n0.898336 0.397665 0.642423 O\n0.975681 0.725793 0.488439 O\n0.596163 0.462108 0.135870 O\n0.474796 0.715271 0.001250 O\n0.317784 0.548123 0.597822 O\n0.817784 0.951877 0.402178 O\n0.105781 0.558126 0.119667 O\n0.475681 0.774207 0.511561 O\n0.398336 0.102335 0.357577 O\n0.888404 0.163682 0.392422 O\n0.220751 0.356730 0.300772 O\n0.296608 0.345463 0.799089 O\n0.663456 0.138526 0.905255 O\n0.336544 0.861474 0.094745 O\n0.703392 0.654537 0.200911 O\n0.779249 0.643270 0.699228 O\n0.111596 0.836318 0.607578 O\n0.601664 0.897665 0.642423 O\n0.524319 0.225793 0.488439 O\n0.894219 0.441874 0.880333 O\n0.182216 0.048123 0.597822 O\n0.682216 0.451877 0.402178 O\n0.525204 0.284729 0.998750 O\n0.403837 0.537892 0.864130 O\n0.024319 0.274207 0.511561 O\n0.101664 0.602335 0.357577 O\n0.203392 0.845463 0.799089 O\n0.836544 0.638526 0.905255 O\n0.720751 0.143270 0.699228 O\n0.388404 0.336318 0.607578 O\n0.605781 0.941874 0.880333 O\n0.974796 0.784729 0.998750 O\n0.096163 0.037892 0.864130 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.0941046406399293,
"density_atomic": 0.0969880762419342,
"volume": 742.3592960066338,
"volume_molar": 6.209155798675631,
"formula_full": "Li16 V8 Si8 O40",
"formula_reduced": "Li2VSiO5",
"formula_anonymous": "ABC2D5",
"energy": -539.9431608,
"energy_per_atom": -7.499210566666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -498.8631608,
"band_gap": 1.3138,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0022617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.614000Z",
"spacegroup": 14
}
]
}