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{
"id": "mp-753796",
"created_at": "2022-09-04T14:45:30.900649Z",
"structure_string": "Li12 Cr2 O12\n1.0\n2.807696 4.913416 0.000000\n-2.807696 4.913416 0.000000\n0.000000 0.199182 10.901673\nLi Cr O\n12 2 12\ndirect\n0.384530 0.973527 0.266339 Li\n0.385277 0.998230 0.852296 Li\n0.973527 0.384530 0.766339 Li\n0.707212 0.997081 0.742144 Li\n0.998230 0.385277 0.352296 Li\n0.329258 0.325557 0.590190 Li\n0.683221 0.645448 0.089962 Li\n0.325557 0.329258 0.090190 Li\n0.645448 0.683221 0.589962 Li\n0.609182 0.362228 0.268669 Li\n0.997081 0.707212 0.242144 Li\n0.362228 0.609182 0.768669 Li\n0.001482 0.000351 0.498411 Cr\n0.000351 0.001482 0.998411 Cr\n0.288658 0.996714 0.042356 O\n0.996714 0.288658 0.542356 O\n0.720095 0.003176 0.550776 O\n0.337665 0.301280 0.762302 O\n0.696459 0.640011 0.262032 O\n0.009751 0.004315 0.844862 O\n0.004315 0.009751 0.344862 O\n0.301280 0.337665 0.262302 O\n0.640011 0.696459 0.762032 O\n0.719061 0.277299 0.052110 O\n0.003176 0.720095 0.050776 O\n0.277299 0.719061 0.552110 O\n",
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"formula_full": "Li12 Cr2 O12",
"formula_reduced": "Li6CrO6",
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{
"id": "mp-753797",
"created_at": "2022-09-04T14:46:20.342372Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n0.000001 -0.000019 5.099351\n10.498855 0.001066 0.000001\n0.000697 6.852321 -0.000025\nLi V Si O\n4 4 4 16\ndirect\n0.244273 0.149489 0.503777 Li\n0.744303 0.350392 0.003834 Li\n0.244303 0.649611 0.996165 Li\n0.744272 0.850510 0.496225 Li\n0.746337 0.333291 0.509758 V\n0.246322 0.666701 0.490235 V\n0.246331 0.166672 0.009636 V\n0.746329 0.833327 0.990366 V\n0.749835 0.094724 0.760643 Si\n0.249865 0.405088 0.260611 Si\n0.749863 0.594912 0.739389 Si\n0.249839 0.905276 0.239361 Si\n0.189289 0.059152 0.236293 O\n0.689575 0.441005 0.736305 O\n0.189563 0.558993 0.263689 O\n0.689285 0.940851 0.763713 O\n0.067894 0.122815 0.768143 O\n0.567818 0.376855 0.268109 O\n0.067813 0.623148 0.731890 O\n0.567898 0.877190 0.231859 O\n0.631113 0.159792 0.560520 O\n0.130974 0.340122 0.060549 O\n0.630972 0.659878 0.939451 O\n0.131121 0.840205 0.439479 O\n0.617124 0.167851 0.949695 O\n0.116986 0.331899 0.449538 O\n0.616976 0.668101 0.550462 O\n0.117127 0.832152 0.050305 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Li-O-Si-V",
"density": 2.7152273467200185,
"density_atomic": 0.07632441638682472,
"volume": 366.8550815782382,
"volume_molar": 7.890189070662263,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.35737191,
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"updated_at": "2021-11-28T01:37:26.462000Z",
"spacegroup": 33
},
{
"id": "mp-753798",
"created_at": "2022-09-04T14:39:21.162290Z",
"structure_string": "Rb4 Sn2 O6\n1.0\n3.766595 -5.488796 0.000000\n3.766595 5.488796 0.000000\n0.000000 0.000000 5.873003\nRb Sn O\n4 2 6\ndirect\n0.805824 0.482144 0.255216 Rb\n0.517856 0.194176 0.755216 Rb\n0.194176 0.517856 0.755216 Rb\n0.482144 0.805824 0.255216 Rb\n0.912783 0.912783 0.737887 Sn\n0.087217 0.087217 0.237887 Sn\n0.887619 0.134536 0.493524 O\n0.865464 0.112381 0.993524 O\n0.654098 0.654098 0.704630 O\n0.345902 0.345902 0.204630 O\n0.112381 0.865464 0.993524 O\n0.134536 0.887619 0.493524 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "O-Rb-Sn",
"density": 4.61765666431557,
"density_atomic": 0.04941570689016711,
"volume": 242.83776870118592,
"volume_molar": 12.186693541357199,
"formula_full": "Rb4 Sn2 O6",
"formula_reduced": "Rb2SnO3",
"formula_anonymous": "AB2C3",
"energy": -64.70759669,
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"spacegroup": 36
},
{
"id": "mp-753799",
"created_at": "2022-09-04T14:47:15.497911Z",
"structure_string": "Cs2 Tm2 O4\n1.0\n1.752845 -3.036017 0.000000\n1.752845 3.036017 0.000000\n0.000000 0.000000 13.698773\nCs Tm O\n2 2 4\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.333333 0.666667 0.419026 O\n0.333333 0.666667 0.080974 O\n0.666667 0.333333 0.580974 O\n0.666667 0.333333 0.919026 O\n",
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"elements": [
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],
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"density": 7.604244738444427,
"density_atomic": 0.05486945026477441,
"volume": 145.80062241184714,
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"formula_full": "Cs2 Tm2 O4",
"formula_reduced": "CsTmO2",
"formula_anonymous": "ABC2",
"energy": -54.54952538,
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"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.969000Z",
"spacegroup": 194
},
{
"id": "mp-7538",
"created_at": "2022-09-04T14:44:13.433731Z",
"structure_string": "La4 Er4 O12\n1.0\n5.877087 0.000000 0.000000\n0.000000 6.076924 0.000000\n0.000000 0.000000 8.514153\nLa Er O\n4 4 12\ndirect\n0.484770 0.952054 0.250000 La\n0.984770 0.547946 0.750000 La\n0.015230 0.452054 0.250000 La\n0.515230 0.047946 0.750000 La\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.500000 Er\n0.192546 0.694347 0.067828 O\n0.692546 0.805653 0.932172 O\n0.307454 0.194347 0.432172 O\n0.807454 0.305653 0.567828 O\n0.807454 0.305653 0.932172 O\n0.307454 0.194347 0.067828 O\n0.692546 0.805653 0.567828 O\n0.192546 0.694347 0.432172 O\n0.872871 0.057149 0.250000 O\n0.372871 0.442851 0.750000 O\n0.627129 0.557149 0.250000 O\n0.127129 0.942851 0.750000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Er-La-O",
"density": 7.736143143279784,
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"volume": 304.0796627333526,
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"formula_full": "La4 Er4 O12",
"formula_reduced": "LaErO3",
"formula_anonymous": "ABC3",
"energy": -176.16276056,
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"updated_at": "2021-11-28T01:36:32.676000Z",
"spacegroup": 62
},
{
"id": "mp-753800",
"created_at": "2022-09-04T14:39:41.596560Z",
"structure_string": "Nb4 O4 F12\n1.0\n6.697762 0.000000 0.000000\n-2.490372 7.404532 0.000000\n-3.149291 -2.471969 7.783919\nNb O F\n4 4 12\ndirect\n0.514204 0.539911 0.209435 Nb\n0.338824 0.104908 0.369299 Nb\n0.661176 0.895092 0.630701 Nb\n0.485796 0.460089 0.790565 Nb\n0.584382 0.734088 0.391070 O\n0.431547 0.313753 0.300300 O\n0.568453 0.686247 0.699700 O\n0.415618 0.265912 0.608930 O\n0.561281 0.677050 0.040984 F\n0.282787 0.915068 0.177291 F\n0.184451 0.457013 0.089921 F\n0.813017 0.529268 0.271678 F\n0.982418 0.952989 0.693102 F\n0.672365 0.111907 0.494420 F\n0.327635 0.888093 0.505580 F\n0.017582 0.047011 0.306898 F\n0.186983 0.470732 0.728322 F\n0.815549 0.542987 0.910079 F\n0.717213 0.084932 0.822709 F\n0.438719 0.322950 0.959016 F\n",
"nsites": 20,
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"elements": [
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"density": 2.854515673207944,
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"volume": 386.03406806143937,
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"formula_full": "Nb4 O4 F12",
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"spacegroup": 2
},
{
"id": "mp-753801",
"created_at": "2022-09-04T14:39:27.668270Z",
"structure_string": "Cs4 Sr4 O6\n1.0\n7.515486 0.000000 0.000000\n0.000000 7.227120 0.000000\n0.000000 3.290254 6.687132\nCs Sr O\n4 4 6\ndirect\n0.352654 0.822196 0.922930 Cs\n0.147346 0.822196 0.422930 Cs\n0.852654 0.177804 0.577070 Cs\n0.647346 0.177804 0.077070 Cs\n0.620703 0.666744 0.568857 Sr\n0.120703 0.333256 0.931143 Sr\n0.879297 0.666744 0.068857 Sr\n0.379297 0.333256 0.431143 Sr\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.891269 0.598157 0.770794 O\n0.391269 0.401843 0.729206 O\n0.608731 0.598157 0.270794 O\n0.108731 0.401843 0.229206 O\n",
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"density": 4.471665701297922,
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"volume": 363.21370898093164,
"volume_molar": 15.623743438891761,
"formula_full": "Cs4 Sr4 O6",
"formula_reduced": "Cs2Sr2O3",
"formula_anonymous": "A2B2C3",
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{
"id": "mp-753802",
"created_at": "2022-09-04T14:48:24.690842Z",
"structure_string": "Sc2 Ti2 O7\n1.0\n4.493826 3.206274 0.000000\n-4.493826 3.206274 0.000000\n0.000000 0.927281 5.137931\nSc Ti O\n2 2 7\ndirect\n0.312467 0.687533 0.000000 Sc\n0.687533 0.312467 0.000000 Sc\n0.744973 0.744973 0.394176 Ti\n0.255027 0.255027 0.605824 Ti\n0.944119 0.598925 0.199206 O\n0.598925 0.944119 0.199206 O\n0.567784 0.567784 0.731884 O\n0.000000 0.000000 0.500000 O\n0.432216 0.432216 0.268116 O\n0.401075 0.055881 0.800794 O\n0.055881 0.401075 0.800794 O\n",
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"formula_full": "Sc2 Ti2 O7",
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"spacegroup": 12
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{
"id": "mp-753803",
"created_at": "2022-09-04T14:45:59.189219Z",
"structure_string": "Cs8 Ca4 O8\n1.0\n6.539736 0.000000 0.000000\n0.000000 6.912659 0.000000\n0.000000 0.000000 11.370567\nCs Ca O\n8 4 8\ndirect\n0.596479 0.389552 0.158246 Cs\n0.096479 0.610448 0.158246 Cs\n0.096479 0.110448 0.341754 Cs\n0.596479 0.889552 0.341754 Cs\n0.403521 0.110448 0.658246 Cs\n0.903521 0.889552 0.658246 Cs\n0.903521 0.389552 0.841754 Cs\n0.403521 0.610448 0.841754 Cs\n0.250000 0.019538 0.000000 Ca\n0.750000 0.980462 0.000000 Ca\n0.750000 0.480462 0.500000 Ca\n0.250000 0.519538 0.500000 Ca\n0.987167 0.173146 0.094422 O\n0.487167 0.826854 0.094422 O\n0.487167 0.326854 0.405578 O\n0.987167 0.673146 0.405578 O\n0.012833 0.326854 0.594422 O\n0.512833 0.673146 0.594422 O\n0.512833 0.173146 0.905578 O\n0.012833 0.826854 0.905578 O\n",
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"spacegroup": 60
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{
"id": "mp-753804",
"created_at": "2022-09-04T14:43:14.933616Z",
"structure_string": "Li1 Co2 P2 O8\n1.0\n3.890212 3.380851 0.000000\n-3.890212 3.380851 0.000000\n0.000000 0.007077 6.870613\nLi Co P O\n1 2 2 8\ndirect\n0.497453 0.502547 0.000000 Li\n0.002693 0.997307 0.000000 Co\n0.500628 0.499372 0.500000 Co\n0.499220 0.000130 0.248912 P\n0.999870 0.500780 0.751088 P\n0.696656 0.445438 0.746936 O\n0.095611 0.796994 0.794429 O\n0.098444 0.352784 0.933659 O\n0.578706 0.874065 0.436088 O\n0.647216 0.901556 0.066341 O\n0.125935 0.421294 0.563912 O\n0.203006 0.904389 0.205571 O\n0.554562 0.303344 0.253064 O\n",
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"formula_full": "Li1 Co2 P2 O8",
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{
"id": "mp-753805",
"created_at": "2022-09-04T14:42:42.186428Z",
"structure_string": "Li4 V4 P4 C4 O28\n1.0\n8.368864 0.101259 0.001791\n0.471114 5.192854 6.398180\n-0.468350 -5.193741 6.398727\nLi V P C O\n4 4 4 4 28\ndirect\n0.099871 0.530141 0.719879 Li\n0.099890 0.030089 0.219843 Li\n0.900118 0.469926 0.280058 Li\n0.900151 0.969834 0.780136 Li\n0.322875 0.269419 0.480672 V\n0.677087 0.730685 0.519396 V\n0.323090 0.769401 0.980735 V\n0.677031 0.230583 0.019324 V\n0.423079 0.498751 0.751380 P\n0.423103 0.998773 0.251416 P\n0.576916 0.501202 0.248678 P\n0.576907 0.001249 0.748606 P\n0.051112 0.700747 0.049307 C\n0.051045 0.200670 0.549306 C\n0.948904 0.299255 0.950648 C\n0.948924 0.799285 0.450654 C\n0.077045 0.824994 0.925289 O\n0.076903 0.324943 0.425322 O\n0.923046 0.175038 0.074691 O\n0.923041 0.675046 0.574682 O\n0.081373 0.342306 0.907635 O\n0.081383 0.842313 0.407661 O\n0.918614 0.657806 0.092214 O\n0.918584 0.157649 0.592314 O\n0.190387 0.626864 0.123078 O\n0.190351 0.126819 0.623064 O\n0.809607 0.373141 0.876923 O\n0.809614 0.873147 0.376896 O\n0.438201 0.413552 0.336451 O\n0.438228 0.913617 0.836443 O\n0.561799 0.586408 0.663556 O\n0.561783 0.086371 0.163560 O\n0.496258 0.357891 0.892651 O\n0.496206 0.857953 0.392765 O\n0.503744 0.642041 0.107387 O\n0.503714 0.142075 0.607337 O\n0.309607 0.433670 0.627449 O\n0.309701 0.933699 0.127436 O\n0.309296 0.622812 0.816070 O\n0.309257 0.122813 0.316067 O\n0.690707 0.377178 0.183954 O\n0.690727 0.877186 0.683938 O\n0.690351 0.566349 0.372583 O\n0.690369 0.066307 0.872545 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-V",
"density": 2.5448935908015202,
"density_atomic": 0.07919787384492039,
"volume": 555.570470062841,
"volume_molar": 7.6039172109495325,
"formula_full": "Li4 V4 P4 C4 O28",
"formula_reduced": "LiVPCO7",
"formula_anonymous": "ABCDE7",
"energy": -345.73744499000003,
"energy_per_atom": -7.857669204318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.70144499,
"band_gap": 1.0886,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.413000Z",
"spacegroup": 11
},
{
"id": "mp-753806",
"created_at": "2022-09-04T14:43:56.312921Z",
"structure_string": "B2 Sb2 O6\n1.0\n4.846040 0.000000 0.000000\n2.400984 5.550115 0.000000\n2.273637 0.079697 5.789962\nB Sb O\n2 2 6\ndirect\n0.270639 0.936425 0.707743 B\n0.729361 0.063575 0.292257 B\n0.549387 0.255345 0.765895 Sb\n0.450613 0.744655 0.234105 Sb\n0.316547 0.748828 0.582444 O\n0.519595 0.925243 0.778527 O\n0.997464 0.141205 0.767852 O\n0.002536 0.858795 0.232148 O\n0.480405 0.074757 0.221473 O\n0.683453 0.251172 0.417556 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"B",
"Sb",
"O"
],
"chemical_system": "B-O-Sb",
"density": 3.85086307904932,
"density_atomic": 0.0642148259989415,
"volume": 155.7272770647208,
"volume_molar": 9.378115826552682,
"formula_full": "B2 Sb2 O6",
"formula_reduced": "BSbO3",
"formula_anonymous": "ABC3",
"energy": -73.57337273,
"energy_per_atom": -7.357337273000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.45137273,
"band_gap": 3.762000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.700000Z",
"spacegroup": 2
}
]
}