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{
"id": "mp-1191954",
"created_at": "2022-09-04T14:41:47.482712Z",
"structure_string": "Y6 Ga4 Ni12\n1.0\n-4.453627 4.453627 4.453627\n4.453627 -4.453627 4.453627\n4.453627 4.453627 -4.453627\nY Ga Ni\n6 4 12\ndirect\n0.710014 0.710014 0.000000 Y\n0.289986 0.000000 0.289986 Y\n0.000000 0.289986 0.289986 Y\n0.289986 0.289986 0.000000 Y\n0.710014 0.000000 0.710014 Y\n0.000000 0.710014 0.710014 Y\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.336122 0.336122 0.672245 Ni\n0.663878 0.000000 0.336122 Ni\n0.000000 0.663878 0.336122 Ni\n0.663878 0.336122 0.000000 Ni\n0.336122 0.672245 0.336122 Ni\n0.000000 0.336122 0.663878 Ni\n0.336122 0.663878 0.000000 Ni\n0.336122 0.000000 0.663878 Ni\n0.672245 0.336122 0.336122 Ni\n0.663878 0.663878 0.327755 Ni\n0.663878 0.327755 0.663878 Ni\n0.327755 0.663878 0.663878 Ni\n",
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{
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"updated_at": "2021-11-28T01:35:28.607000Z",
"spacegroup": 221
},
{
"id": "mp-1041962",
"created_at": "2022-09-04T14:41:47.418105Z",
"structure_string": "Zn2 Ni4 O8\n1.0\n-2.963734 2.979648 4.133474\n2.963734 -2.979648 4.133474\n2.963734 2.979648 -4.133474\nZn Ni O\n2 4 8\ndirect\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.881248 0.131248 0.750000 Ni\n0.118752 0.868752 0.250000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.729153 0.736151 0.993002 O\n0.247991 0.736090 0.988099 O\n0.243148 0.736151 0.506998 O\n0.247991 0.259892 0.511901 O\n0.752009 0.740108 0.488099 O\n0.752009 0.263910 0.011901 O\n0.756852 0.263849 0.493002 O\n0.270847 0.263849 0.006998 O\n",
"nsites": 14,
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"elements": [
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"Ni",
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"chemical_system": "Ni-O-Zn",
"density": 5.61349381555152,
"density_atomic": 0.09588455342414413,
"volume": 146.0089190598946,
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"formula_full": "Zn2 Ni4 O8",
"formula_reduced": "Zn(NiO2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:35:25.432000Z",
"spacegroup": 74
},
{
"id": "mp-1183502",
"created_at": "2022-09-04T14:41:47.418932Z",
"structure_string": "Ca3 V1\n1.0\n-2.539491 2.539491 5.117672\n2.539491 -2.539491 5.117672\n2.539491 2.539491 -5.117672\nCa V\n3 1\ndirect\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 V\n",
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"density": 2.1531035023862093,
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"formula_full": "Ca3 V1",
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"updated_at": "2021-11-28T01:35:27.534000Z",
"spacegroup": 139
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{
"id": "mp-25435",
"created_at": "2022-09-04T14:41:47.423025Z",
"structure_string": "Ti4 P4 O16\n1.0\n4.970292 0.000000 0.000000\n0.000000 6.027495 0.000000\n0.000000 0.000000 10.005062\nTi P O\n4 4 16\ndirect\n0.018146 0.750000 0.269458 Ti\n0.481854 0.750000 0.769458 Ti\n0.981854 0.250000 0.730542 Ti\n0.518146 0.250000 0.230542 Ti\n0.583325 0.750000 0.099143 P\n0.916675 0.750000 0.599143 P\n0.416675 0.250000 0.900857 P\n0.083325 0.250000 0.400857 P\n0.720404 0.250000 0.876542 O\n0.226511 0.450283 0.328162 O\n0.726511 0.549717 0.171838 O\n0.773489 0.950283 0.671838 O\n0.273489 0.049717 0.828162 O\n0.773489 0.549717 0.671838 O\n0.273489 0.450283 0.828162 O\n0.226511 0.049717 0.328162 O\n0.279596 0.750000 0.123458 O\n0.779596 0.250000 0.376542 O\n0.726511 0.950283 0.171838 O\n0.220404 0.750000 0.623458 O\n0.644407 0.750000 0.949247 O\n0.355593 0.250000 0.050753 O\n0.144407 0.250000 0.550753 O\n0.855593 0.750000 0.449247 O\n",
"nsites": 24,
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"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Ti",
"density": 3.1653038293214393,
"density_atomic": 0.0800705284547919,
"volume": 299.7357512577238,
"volume_molar": 7.521045353659833,
"formula_full": "Ti4 P4 O16",
"formula_reduced": "TiPO4",
"formula_anonymous": "ABC4",
"energy": -203.01074286,
"energy_per_atom": -8.4587809525,
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"energy_uncorrected": -192.01874286,
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"updated_at": "2021-11-28T01:35:24.483000Z",
"spacegroup": 62
},
{
"id": "mp-769037",
"created_at": "2022-09-04T14:41:47.426782Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.032968 0.000000 0.000000\n-0.845009 9.727755 0.000000\n-2.437108 -1.838284 12.927291\nLi Mn Cr O\n24 5 7 36\ndirect\n0.163579 0.000274 0.833382 Li\n0.046769 0.000794 0.612793 Li\n0.001448 0.750533 0.250832 Li\n0.334736 0.750621 0.916431 Li\n0.048747 0.497644 0.112359 Li\n0.382038 0.500294 0.781115 Li\n0.164909 0.500198 0.332870 Li\n0.494838 0.500303 0.999119 Li\n0.279884 0.499320 0.552543 Li\n0.329568 0.250542 0.416351 Li\n0.499213 0.999987 0.500359 Li\n0.289234 0.002141 0.054930 Li\n0.621587 0.999718 0.720928 Li\n0.379381 0.000576 0.278531 Li\n0.715070 0.998511 0.946078 Li\n0.669053 0.749729 0.584012 Li\n0.722739 0.500884 0.447917 Li\n0.833412 0.499832 0.666956 Li\n0.620650 0.500389 0.219667 Li\n0.951486 0.501089 0.886806 Li\n0.667054 0.249890 0.084643 Li\n0.830734 0.000720 0.166094 Li\n0.999724 0.250278 0.750550 Li\n0.953694 0.999394 0.386793 Li\n0.113714 0.250839 0.972528 Mn\n0.108712 0.748680 0.471737 Mn\n0.220299 0.248319 0.192902 Mn\n0.777076 0.749683 0.806289 Mn\n0.888329 0.250206 0.527829 Mn\n0.227899 0.750470 0.693408 Cr\n0.436504 0.247884 0.638492 Cr\n0.564132 0.252121 0.863629 Cr\n0.449501 0.751798 0.139014 Cr\n0.555865 0.748719 0.362886 Cr\n0.770953 0.250524 0.306458 Cr\n0.896824 0.750471 0.028873 Cr\n0.995793 0.860990 0.928414 O\n0.067401 0.636022 0.784459 O\n0.003868 0.362781 0.430816 O\n0.140913 0.361395 0.642184 O\n0.258934 0.365087 0.882413 O\n0.330564 0.861605 0.595438 O\n0.068533 0.136552 0.284267 O\n0.187269 0.138110 0.522567 O\n0.401440 0.137067 0.949678 O\n0.142134 0.862347 0.141607 O\n0.260554 0.864532 0.382018 O\n0.481955 0.862700 0.811060 O\n0.339415 0.137007 0.736390 O\n0.192802 0.637076 0.026240 O\n0.402980 0.636294 0.451939 O\n0.518574 0.638527 0.691153 O\n0.337603 0.637882 0.239927 O\n0.663582 0.637370 0.903353 O\n0.335481 0.361300 0.095295 O\n0.662036 0.362537 0.764001 O\n0.480013 0.361156 0.307836 O\n0.597958 0.363005 0.549582 O\n0.811063 0.361476 0.976521 O\n0.662248 0.862639 0.262094 O\n0.516427 0.137025 0.188235 O\n0.739356 0.134838 0.617708 O\n0.862700 0.138157 0.858532 O\n0.594078 0.865608 0.048372 O\n0.810349 0.860923 0.475168 O\n0.931658 0.863427 0.715224 O\n0.669926 0.138474 0.403716 O\n0.734803 0.635565 0.115116 O\n0.862934 0.637724 0.356921 O\n0.995700 0.637160 0.569278 O\n0.931690 0.363573 0.215262 O\n0.997907 0.138695 0.071117 O\n",
"nsites": 72,
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"elements": [
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],
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"volume": 632.9134403447322,
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"formula_full": "Li24 Mn5 Cr7 O36",
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"energy": -497.0850222,
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{
"id": "mp-42054",
"created_at": "2022-09-04T14:41:47.428944Z",
"structure_string": "Ba1 La1 Ta1 Zn1 O6\n1.0\n0.000000 4.082262 4.082262\n4.082262 0.000000 4.082262\n4.082262 4.082262 0.000000\nBa La Ta Zn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Zn\n0.743793 0.256207 0.256207 O\n0.256207 0.256207 0.743793 O\n0.256207 0.743793 0.256207 O\n0.743793 0.256207 0.743793 O\n0.743793 0.743793 0.256207 O\n0.256207 0.743793 0.743793 O\n",
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"volume": 136.0606742193928,
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"formula_full": "Ba1 La1 Ta1 Zn1 O6",
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{
"id": "mp-1039008",
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"structure_string": "Ce4 Mg2\n1.0\n1.626559 5.342627 0.000000\n-1.626559 5.342627 0.000000\n0.000000 3.674053 8.929609\nCe Mg\n4 2\ndirect\n0.313401 0.313401 0.110564 Ce\n0.019165 0.019165 0.221643 Ce\n0.980835 0.980835 0.778357 Ce\n0.686599 0.686599 0.889436 Ce\n0.658274 0.658274 0.441645 Mg\n0.341726 0.341726 0.558355 Mg\n",
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{
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{
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"structure_string": "Nd3 Hg1\n1.0\n-2.431847 2.431847 5.115478\n2.431847 -2.431847 5.115478\n2.431847 2.431847 -5.115478\nNd Hg\n3 1\ndirect\n0.750000 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Hg\n",
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{
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"structure_string": "Al4 H32 N8 O8 F20\n1.0\n0.097340 0.000000 -7.322044\n0.000000 -7.427308 0.000000\n-11.152300 0.000000 0.357501\nAl H N O F\n4 32 8 8 20\ndirect\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.853764 0.351445 0.401815 H\n0.646236 0.351445 0.598185 H\n0.146236 0.648555 0.598185 H\n0.353764 0.648555 0.401815 H\n0.807630 0.853058 0.102063 H\n0.692370 0.853058 0.897937 H\n0.192370 0.146943 0.897937 H\n0.307630 0.146943 0.102063 H\n0.876949 0.660690 0.381632 H\n0.623051 0.660690 0.618368 H\n0.123051 0.339310 0.618368 H\n0.376949 0.339310 0.381632 H\n0.912975 0.545282 0.250492 H\n0.587025 0.545282 0.749508 H\n0.087025 0.454718 0.749508 H\n0.412975 0.454718 0.250492 H\n0.708532 0.641438 0.270756 H\n0.791468 0.641438 0.729244 H\n0.291468 0.358562 0.729244 H\n0.208532 0.358562 0.270756 H\n0.883315 0.151908 0.117248 H\n0.616685 0.151908 0.882752 H\n0.116685 0.848092 0.882752 H\n0.383315 0.848092 0.117248 H\n0.877090 0.046588 0.254071 H\n0.622910 0.046588 0.745929 H\n0.122910 0.953412 0.745929 H\n0.377090 0.953412 0.254071 H\n0.696796 0.177526 0.198213 H\n0.803204 0.177526 0.801787 H\n0.303204 0.822474 0.801787 H\n0.196796 0.822474 0.198213 H\n0.818821 0.578651 0.314810 N\n0.681179 0.578651 0.685190 N\n0.181179 0.421349 0.685190 N\n0.318821 0.421349 0.314810 N\n0.798774 0.089776 0.176665 N\n0.701226 0.089776 0.823335 N\n0.201226 0.910224 0.823335 N\n0.298774 0.910224 0.176665 N\n0.745889 0.418010 0.361610 O\n0.754111 0.418010 0.638390 O\n0.254111 0.581990 0.638390 O\n0.245889 0.581990 0.361610 O\n0.707697 0.937554 0.126287 O\n0.792303 0.937554 0.873713 O\n0.292303 0.062446 0.873713 O\n0.207697 0.062446 0.126287 O\n0.968390 0.718254 0.071075 F\n0.531610 0.718254 0.928925 F\n0.031610 0.281746 0.928925 F\n0.468390 0.281746 0.071075 F\n0.250000 0.545529 0.000000 F\n0.750000 0.454471 0.000000 F\n0.021833 0.401306 0.150000 F\n0.478167 0.401306 0.850000 F\n0.978167 0.598694 0.850000 F\n0.521833 0.598694 0.150000 F\n0.250000 0.977713 0.500000 F\n0.750000 0.022287 0.500000 F\n0.980873 0.923568 0.345832 F\n0.519127 0.923568 0.654168 F\n0.019127 0.076432 0.654168 F\n0.480873 0.076432 0.345832 F\n0.015736 0.236110 0.452023 F\n0.484264 0.236110 0.547977 F\n0.984264 0.763890 0.547977 F\n0.515736 0.763890 0.452023 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
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"H",
"N",
"O",
"F"
],
"chemical_system": "Al-F-H-N-O",
"density": 2.082246838345155,
"density_atomic": 0.11876525421604123,
"volume": 606.2379142390216,
"volume_molar": 5.070625074439163,
"formula_full": "Al4 H32 N8 O8 F20",
"formula_reduced": "AlH8N2O2F5",
"formula_anonymous": "AB2C2D5E8",
"energy": -385.88159628,
"energy_per_atom": -5.359466615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.2575962799999,
"band_gap": 6.0133,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027242,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.691000Z",
"spacegroup": 13
},
{
"id": "mp-1219659",
"created_at": "2022-09-04T14:41:47.453298Z",
"structure_string": "Rb6 Ti8 Tl2 P8 O40\n1.0\n10.689216 0.000000 0.000000\n0.000000 6.573205 0.000000\n0.000000 0.008922 13.132269\nRb Ti Tl P O\n6 8 2 8 40\ndirect\n0.174116 0.782996 0.616693 Rb\n0.674116 0.217004 0.383307 Rb\n0.924766 0.195359 0.605654 Rb\n0.424766 0.804641 0.394346 Rb\n0.424662 0.694157 0.894792 Rb\n0.924662 0.305843 0.105208 Rb\n0.997901 0.997729 0.871319 Ti\n0.497901 0.002271 0.128681 Ti\n0.497736 0.498162 0.628776 Ti\n0.997736 0.501838 0.371224 Ti\n0.746513 0.764654 0.747219 Ti\n0.246513 0.235346 0.252781 Ti\n0.246314 0.264944 0.752973 Ti\n0.746314 0.735056 0.247027 Ti\n0.674320 0.282290 0.882296 Tl\n0.174320 0.717710 0.117704 Tl\n0.487832 0.002486 0.680452 P\n0.987832 0.997514 0.319548 P\n0.987887 0.502179 0.819571 P\n0.487887 0.497821 0.180429 P\n0.740979 0.834166 0.999582 P\n0.240979 0.165834 0.000418 P\n0.240862 0.334098 0.500291 P\n0.740862 0.665902 0.499709 P\n0.852447 0.980132 0.985979 O\n0.352447 0.019868 0.014021 O\n0.352361 0.480108 0.513878 O\n0.852361 0.519892 0.486122 O\n0.761740 0.696642 0.095125 O\n0.261740 0.303358 0.904875 O\n0.261976 0.196212 0.404990 O\n0.761976 0.803788 0.595010 O\n0.516650 0.191664 0.613794 O\n0.016650 0.808336 0.386206 O\n0.016398 0.691863 0.885630 O\n0.516398 0.308137 0.114370 O\n0.372860 0.044567 0.750909 O\n0.872860 0.955433 0.249091 O\n0.873249 0.544792 0.748753 O\n0.373249 0.455208 0.251247 O\n0.612104 0.546910 0.723262 O\n0.112104 0.453090 0.276738 O\n0.111800 0.048129 0.777192 O\n0.611800 0.951871 0.222808 O\n0.358453 0.460058 0.720459 O\n0.858453 0.539942 0.279541 O\n0.858315 0.960541 0.779233 O\n0.358315 0.039459 0.220767 O\n0.601262 0.958626 0.751508 O\n0.101262 0.041374 0.248492 O\n0.101174 0.457952 0.748699 O\n0.601174 0.542048 0.251301 O\n0.618146 0.960946 0.014127 O\n0.118146 0.039054 0.985873 O\n0.118312 0.461132 0.485602 O\n0.618312 0.538868 0.514398 O\n0.457774 0.812838 0.615034 O\n0.957774 0.187162 0.384966 O\n0.957261 0.312529 0.885125 O\n0.457261 0.687471 0.114875 O\n0.719644 0.703513 0.902297 O\n0.219644 0.296487 0.097703 O\n0.219264 0.203058 0.597503 O\n0.719264 0.796942 0.402497 O\n",
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"elements": [
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],
"chemical_system": "O-P-Rb-Ti-Tl",
"density": 3.9453126671025123,
"density_atomic": 0.06936129193635042,
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"formula_full": "Rb6 Ti8 Tl2 P8 O40",
"formula_reduced": "Rb3Ti4Tl(PO5)4",
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"energy": -505.45073682,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:35:25.120000Z",
"spacegroup": 4
}
]
}