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{
"id": "mp-995147",
"created_at": "2022-09-04T14:40:14.811261Z",
"structure_string": "Pb2 Br2 Cl2\n1.0\n4.703055 0.000000 0.000000\n0.000000 4.703055 0.000000\n0.000000 0.000000 7.902407\nPb Br Cl\n2 2 2\ndirect\n0.500000 0.000000 0.766938 Pb\n0.000000 0.500000 0.233062 Pb\n0.000000 0.500000 0.635174 Br\n0.500000 0.000000 0.364826 Br\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n",
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{
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"structure_string": "Tl2 Cd1 Te4\n1.0\n-3.215422 3.215422 6.465557\n3.215422 -3.215422 6.465557\n3.215422 3.215422 -6.465557\nTl Cd Te\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Tl\n0.750000 0.250000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n0.385310 0.832355 0.000000 Te\n0.832355 0.385310 0.000000 Te\n0.167645 0.167645 0.552955 Te\n0.614690 0.614690 0.447045 Te\n",
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"formula_full": "Tl2 Cd1 Te4",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:34:56.039000Z",
"spacegroup": 121
},
{
"id": "mp-13947",
"created_at": "2022-09-04T14:40:15.471164Z",
"structure_string": "Rb2 Hf1 F6\n1.0\n3.111686 -5.389598 0.000000\n3.111686 5.389598 0.000000\n0.000000 0.000000 4.925769\nRb Hf F\n2 1 6\ndirect\n0.333333 0.666667 0.687681 Rb\n0.666667 0.333333 0.312319 Rb\n0.000000 0.000000 0.000000 Hf\n0.844271 0.155729 0.774441 F\n0.844271 0.688542 0.774441 F\n0.311458 0.155729 0.774441 F\n0.155729 0.844271 0.225559 F\n0.155729 0.311458 0.225559 F\n0.688542 0.844271 0.225559 F\n",
"nsites": 9,
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"elements": [
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"chemical_system": "F-Hf-Rb",
"density": 4.6576190431473705,
"density_atomic": 0.054473632111733325,
"volume": 165.21754931890155,
"volume_molar": 11.055148200229636,
"formula_full": "Rb2 Hf1 F6",
"formula_reduced": "Rb2HfF6",
"formula_anonymous": "AB2C6",
"energy": -57.17465624,
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"updated_at": "2021-11-28T01:34:56.036000Z",
"spacegroup": 164
},
{
"id": "mp-752452",
"created_at": "2022-09-04T14:40:27.950421Z",
"structure_string": "Mg6 Te8 O22\n1.0\n8.200944 0.000000 0.000000\n2.036136 8.045198 0.000000\n3.019962 3.071354 7.811615\nMg Te O\n6 8 22\ndirect\n0.410412 0.013996 0.353805 Mg\n0.589588 0.986004 0.646195 Mg\n0.976889 0.186142 0.651564 Mg\n0.447733 0.698201 0.106577 Mg\n0.023111 0.813858 0.348436 Mg\n0.552267 0.301799 0.893423 Mg\n0.240880 0.727226 0.773240 Te\n0.816784 0.628231 0.780347 Te\n0.183216 0.371769 0.219653 Te\n0.759120 0.272774 0.226760 Te\n0.297364 0.460183 0.548327 Te\n0.803291 0.898881 0.053131 Te\n0.702636 0.539817 0.451673 Te\n0.196709 0.101119 0.946869 Te\n0.838007 0.837987 0.569407 O\n0.366334 0.224105 0.121618 O\n0.161993 0.162013 0.430593 O\n0.425474 0.857167 0.606709 O\n0.574526 0.142833 0.393291 O\n0.683969 0.371071 0.025691 O\n0.301422 0.489274 0.291235 O\n0.316031 0.628929 0.974309 O\n0.922628 0.623397 0.335095 O\n0.784958 0.293797 0.520258 O\n0.077372 0.376603 0.664905 O\n0.662486 0.516527 0.242937 O\n0.633666 0.775895 0.878382 O\n0.122297 0.996148 0.829615 O\n0.238323 0.890627 0.134583 O\n0.337514 0.483473 0.757063 O\n0.215042 0.706203 0.479742 O\n0.761677 0.109373 0.865417 O\n0.877703 0.003852 0.170385 O\n0.431509 0.124997 0.802293 O\n0.568491 0.875003 0.197707 O\n0.698578 0.510726 0.708765 O\n",
"nsites": 36,
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"elements": [
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"Te",
"O"
],
"chemical_system": "Mg-O-Te",
"density": 4.892782197146464,
"density_atomic": 0.06984914376945786,
"volume": 515.3964394870837,
"volume_molar": 8.621638627205668,
"formula_full": "Mg6 Te8 O22",
"formula_reduced": "Mg3Te4O11",
"formula_anonymous": "A3B4C11",
"energy": -216.39091713,
"energy_per_atom": -6.010858809166667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:56.034000Z",
"spacegroup": 2
},
{
"id": "mp-1223628",
"created_at": "2022-09-04T14:40:19.136245Z",
"structure_string": "La2 Cd6 As6\n1.0\n-2.248517 -3.894233 0.000000\n-2.239256 3.888921 0.000000\n0.000000 0.000000 -21.716402\nLa Cd As\n2 6 6\ndirect\n0.002029 0.001168 0.499851 La\n0.002029 0.001168 0.000149 La\n0.667263 0.334895 0.125360 Cd\n0.336058 0.668066 0.874805 Cd\n0.336058 0.668066 0.625195 Cd\n0.667263 0.334895 0.374640 Cd\n0.727087 0.366283 0.750000 Cd\n0.361686 0.726695 0.250000 Cd\n0.669317 0.334744 0.577220 As\n0.334526 0.668225 0.422532 As\n0.334526 0.668225 0.077468 As\n0.669317 0.334744 0.922780 As\n0.396180 0.699400 0.750000 As\n0.697962 0.398628 0.250000 As\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cd",
"As"
],
"chemical_system": "As-Cd-La",
"density": 6.137526908219947,
"density_atomic": 0.03691341842456056,
"volume": 379.2658766787369,
"volume_molar": 16.31423210588682,
"formula_full": "La2 Cd6 As6",
"formula_reduced": "La(CdAs)3",
"formula_anonymous": "AB3C3",
"energy": -50.84462778,
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"updated_at": "2021-11-28T01:34:56.034000Z",
"spacegroup": 40
},
{
"id": "mp-754580",
"created_at": "2022-09-04T14:40:11.332059Z",
"structure_string": "Li5 Mn1 O5\n1.0\n2.062702 4.625532 0.000000\n-2.062702 4.625532 0.000000\n0.000000 1.734506 5.386204\nLi Mn O\n5 1 5\ndirect\n0.679097 0.695037 0.139848 Li\n0.689613 0.712893 0.663850 Li\n0.287107 0.310387 0.336150 Li\n0.304963 0.320903 0.860152 Li\n0.007338 0.992662 0.500000 Li\n0.933610 0.066390 0.000000 Mn\n0.152291 0.126278 0.161159 O\n0.516482 0.483518 0.000000 O\n0.140514 0.172038 0.686172 O\n0.827962 0.859486 0.313828 O\n0.873722 0.847709 0.838841 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 2.7407315752639465,
"density_atomic": 0.10702413142517028,
"volume": 102.78055849199804,
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"formula_full": "Li5 Mn1 O5",
"formula_reduced": "Li5MnO5",
"formula_anonymous": "AB5C5",
"energy": -64.97152815999999,
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"updated_at": "2021-11-28T01:34:56.032000Z",
"spacegroup": 5
},
{
"id": "mp-1215068",
"created_at": "2022-09-04T14:40:01.876516Z",
"structure_string": "Ca1 Mn3 C6 O6\n1.0\n-3.696821 -4.975341 0.111560\n-4.925439 5.992878 -0.046386\n-0.387402 0.512182 -24.558349\nCa Mn C O\n1 3 6 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.905428 0.011121 0.742918 C\n0.094572 0.988879 0.257082 C\n0.664794 0.766184 0.977969 C\n0.335206 0.233816 0.022031 C\n0.188933 0.325121 0.003438 C\n0.811067 0.674879 0.996562 C\n0.973884 0.158828 0.756271 O\n0.026116 0.841172 0.243729 O\n0.836980 0.863245 0.729560 O\n0.163020 0.136755 0.270440 O\n0.645656 0.920523 0.963145 O\n0.354344 0.079477 0.036855 O\n",
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"elements": [
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],
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"density": 0.540544617106946,
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"volume": 1145.7011444816385,
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"formula_full": "Ca1 Mn3 C6 O6",
"formula_reduced": "CaMn3(CO)6",
"formula_anonymous": "AB3C6D6",
"energy": -122.80705861,
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"updated_at": "2021-11-28T01:34:56.031000Z",
"spacegroup": 2
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{
"id": "mp-766705",
"created_at": "2022-09-04T14:40:25.576588Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n6.392097 0.000000 0.000000\n0.000000 9.448920 0.000000\n0.000000 4.175714 8.791163\nLi Co P C O\n12 4 4 4 28\ndirect\n0.241351 0.107690 0.557341 Li\n0.258649 0.107690 0.057341 Li\n0.500665 0.281662 0.736335 Li\n0.999335 0.281662 0.236335 Li\n0.747145 0.355007 0.934533 Li\n0.752855 0.355007 0.434533 Li\n0.247145 0.644993 0.565467 Li\n0.252855 0.644993 0.065467 Li\n0.000665 0.718338 0.763665 Li\n0.499335 0.718338 0.263665 Li\n0.741351 0.892310 0.942659 Li\n0.758649 0.892310 0.442659 Li\n0.007733 0.265307 0.741180 Co\n0.492267 0.265307 0.241180 Co\n0.507733 0.734693 0.758820 Co\n0.992267 0.734693 0.258820 Co\n0.258433 0.408358 0.934031 P\n0.241567 0.408358 0.434031 P\n0.758433 0.591642 0.565969 P\n0.741567 0.591642 0.065969 P\n0.740336 0.043095 0.628648 C\n0.759664 0.043095 0.128648 C\n0.240336 0.956905 0.871352 C\n0.259664 0.956905 0.371352 C\n0.765049 0.066420 0.989409 O\n0.734951 0.066420 0.489409 O\n0.231608 0.102380 0.761809 O\n0.753858 0.157523 0.668183 O\n0.268392 0.102380 0.261809 O\n0.746142 0.157523 0.168183 O\n0.058528 0.316375 0.927035 O\n0.442413 0.305853 0.927444 O\n0.057587 0.305853 0.427444 O\n0.441472 0.316375 0.427035 O\n0.759226 0.423089 0.695136 O\n0.237451 0.418215 0.590781 O\n0.740774 0.423089 0.195136 O\n0.262549 0.418215 0.090781 O\n0.737451 0.581785 0.909219 O\n0.259226 0.576911 0.804864 O\n0.762549 0.581785 0.409219 O\n0.240774 0.576911 0.304864 O\n0.942413 0.694147 0.572556 O\n0.558528 0.683625 0.572965 O\n0.941472 0.683625 0.072965 O\n0.557587 0.694147 0.072556 O\n0.253858 0.842477 0.831817 O\n0.731608 0.897620 0.738191 O\n0.246142 0.842477 0.331817 O\n0.768392 0.897620 0.238191 O\n0.265049 0.933580 0.510591 O\n0.234951 0.933580 0.010591 O\n",
"nsites": 52,
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],
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"density": 2.936417290986482,
"density_atomic": 0.09793354656148866,
"volume": 530.972295252794,
"volume_molar": 6.149211349370394,
"formula_full": "Li12 Co4 P4 C4 O28",
"formula_reduced": "Li3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -365.53381839,
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"energy_above_hull": null,
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"spacegroup": 14
},
{
"id": "mp-1033527",
"created_at": "2022-09-04T14:40:08.266094Z",
"structure_string": "Ba1 Sr1 Mg6 O8\n1.0\n9.094247 -0.000000 0.000000\n-0.000000 4.809357 0.000000\n0.000000 0.000000 4.809357\nBa Sr Mg O\n1 1 6 8\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.278347 -0.000000 0.500000 Mg\n0.721653 0.000000 0.500000 Mg\n0.278347 0.500000 0.000000 Mg\n0.721653 0.500000 -0.000000 Mg\n0.276892 -0.000000 0.000000 O\n0.723108 0.000000 -0.000000 O\n0.284606 0.500000 0.500000 O\n0.715394 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.0760640078763313,
"volume": 210.3491578568093,
"volume_molar": 7.917201483507285,
"formula_full": "Ba1 Sr1 Mg6 O8",
"formula_reduced": "BaSrMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -95.23679887,
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},
{
"id": "mp-1026016",
"created_at": "2022-09-04T14:40:27.199592Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n1.674068 -2.899571 0.000000\n1.674068 2.899571 0.000000\n0.000000 0.000000 31.939331\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.000000 0.000000 0.405379 Te\n0.000000 0.000000 0.286622 Te\n0.000000 0.000000 0.115190 Mo\n0.333333 0.666667 0.346038 Mo\n0.000000 0.000000 0.579705 W\n0.333333 0.666667 0.527335 Se\n0.333333 0.666667 0.632090 Se\n0.333333 0.666667 0.067760 S\n0.333333 0.666667 0.162721 S\n",
"nsites": 9,
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{
"id": "mp-1175386",
"created_at": "2022-09-04T14:40:27.873629Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.044997 0.000000 0.000000\n-0.865684 6.532463 0.000000\n-0.975090 -1.350698 8.739718\nLi Mn Co O\n9 2 5 16\ndirect\n0.743540 0.936490 0.060801 Li\n0.745228 0.437474 0.566023 Li\n0.257976 0.809197 0.182991 Li\n0.250383 0.312433 0.690328 Li\n0.749617 0.687567 0.309672 Li\n0.742024 0.190803 0.817009 Li\n0.256460 0.063510 0.939199 Li\n0.254772 0.562526 0.433977 Li\n0.500000 0.500000 0.000000 Li\n0.002497 0.624262 0.879514 Mn\n0.997503 0.375738 0.120486 Mn\n0.005207 0.129625 0.374176 Co\n0.500000 0.000000 0.500000 Co\n0.994793 0.870375 0.625824 Co\n0.499465 0.257566 0.242368 Co\n0.500535 0.742434 0.757632 Co\n0.879655 0.885483 0.842673 O\n0.879861 0.402103 0.324510 O\n0.354612 0.772736 0.958881 O\n0.359856 0.270105 0.462972 O\n0.895540 0.639188 0.083063 O\n0.860539 0.142235 0.585277 O\n0.366183 0.010030 0.712739 O\n0.360977 0.507719 0.215414 O\n0.633817 0.989970 0.287261 O\n0.639023 0.492281 0.784586 O\n0.139461 0.857765 0.414723 O\n0.104460 0.360812 0.916937 O\n0.640144 0.729895 0.537028 O\n0.645388 0.227264 0.041119 O\n0.120345 0.114517 0.157327 O\n0.120139 0.597897 0.675490 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.168242565010624,
"density_atomic": 0.11110016085842174,
"volume": 288.02838585246116,
"volume_molar": 5.42046088274723,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.47664849,
"energy_per_atom": -6.5148952653125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.95864849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9781447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.024000Z",
"spacegroup": 2
},
{
"id": "mp-759623",
"created_at": "2022-09-04T14:40:15.170391Z",
"structure_string": "Li6 Mn6 F24\n1.0\n6.910738 0.000000 0.000000\n-1.578542 8.271703 0.000000\n-2.819469 -1.736657 9.139968\nLi Mn F\n6 6 24\ndirect\n0.003592 0.012643 0.266491 Li\n0.189814 0.599412 0.349137 Li\n0.477051 0.682130 0.865066 Li\n0.522949 0.317870 0.134934 Li\n0.810186 0.400588 0.650863 Li\n0.996408 0.987357 0.733509 Li\n0.036409 0.695784 0.990798 Mn\n0.236714 0.309896 0.574700 Mn\n0.469853 0.901231 0.230848 Mn\n0.530147 0.098769 0.769152 Mn\n0.763286 0.690104 0.425300 Mn\n0.963591 0.304216 0.009202 Mn\n0.044880 0.834868 0.860181 F\n0.045358 0.723364 0.428757 F\n0.046472 0.553092 0.135358 F\n0.183987 0.895498 0.192612 F\n0.262168 0.126202 0.744879 F\n0.326420 0.490812 0.724826 F\n0.469001 0.887193 0.796702 F\n0.181843 0.111123 0.450637 F\n0.272622 0.427820 0.424675 F\n0.451186 0.735313 0.346114 F\n0.334888 0.721334 0.027101 F\n0.236715 0.303711 0.028518 F\n0.763285 0.696289 0.971482 F\n0.665112 0.278666 0.972899 F\n0.548814 0.264687 0.653886 F\n0.727378 0.572180 0.575325 F\n0.818157 0.888877 0.549363 F\n0.530999 0.112807 0.203298 F\n0.673580 0.509188 0.275174 F\n0.737832 0.873798 0.255121 F\n0.816013 0.104502 0.807388 F\n0.953528 0.446908 0.864642 F\n0.954642 0.276636 0.571243 F\n0.955120 0.165132 0.139819 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.629144521629371,
"density_atomic": 0.06890305291455626,
"volume": 522.4732211015681,
"volume_molar": 8.740020224456238,
"formula_full": "Li6 Mn6 F24",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -215.48243537,
"energy_per_atom": -5.985623204722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.38643537,
"band_gap": 1.2802999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.998718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.024000Z",
"spacegroup": 2
}
]
}