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{
"id": "mp-756495",
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"structure_string": "Li12 Cu4 O8\n1.0\n7.877728 0.000000 0.000000\n0.000000 5.495081 0.000000\n0.000000 3.147895 6.180412\nLi Cu O\n12 4 8\ndirect\n0.986431 0.750441 0.479452 Li\n0.534092 0.761559 0.620649 Li\n0.701746 0.251480 0.685773 Li\n0.034092 0.238441 0.879351 Li\n0.201746 0.748520 0.814227 Li\n0.486431 0.249559 0.020548 Li\n0.513569 0.750441 0.979452 Li\n0.798254 0.251480 0.185773 Li\n0.965908 0.761559 0.120649 Li\n0.298254 0.748520 0.314227 Li\n0.465908 0.238441 0.379351 Li\n0.013569 0.249559 0.520548 Li\n0.329445 0.289729 0.682940 Cu\n0.829445 0.710271 0.817060 Cu\n0.170555 0.289729 0.182940 Cu\n0.670555 0.710271 0.317060 Cu\n0.167508 0.541931 0.638882 O\n0.489598 0.043759 0.701908 O\n0.667508 0.458069 0.861118 O\n0.989598 0.956241 0.798092 O\n0.010402 0.043759 0.201908 O\n0.332492 0.541931 0.138882 O\n0.510402 0.956241 0.298092 O\n0.832492 0.458069 0.361118 O\n",
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{
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"structure_string": "V4 P2 C2\n1.0\n1.537086 -2.662312 0.000000\n1.537086 2.662312 0.000000\n0.000000 0.000000 10.896397\nV P C\n4 2 2\ndirect\n0.333333 0.666667 0.401822 V\n0.666667 0.333333 0.901822 V\n0.666667 0.333333 0.598178 V\n0.333333 0.666667 0.098178 V\n0.333333 0.666667 0.750000 P\n0.666667 0.333333 0.250000 P\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"elements": [
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"updated_at": "2021-11-28T01:35:30.416000Z",
"spacegroup": 194
},
{
"id": "mp-1310109",
"created_at": "2022-09-04T14:40:40.243258Z",
"structure_string": "Co6 O4 F8\n1.0\n-0.007532 4.639762 0.035403\n-0.035172 0.078990 9.330191\n4.635539 -0.006137 -0.014415\nCo O F\n6 4 8\ndirect\n0.503284 0.837159 0.499981 Co\n0.035720 0.658734 0.036061 Co\n0.527465 0.504564 0.472612 Co\n0.993284 0.334939 0.009383 Co\n0.967085 0.008629 0.956969 Co\n0.470843 0.161144 0.533257 Co\n0.834601 0.488594 0.182447 O\n0.319077 0.670505 0.293787 O\n0.670900 0.001668 0.703097 O\n0.179321 0.172126 0.812663 O\n0.775916 0.165004 0.209556 F\n0.268764 0.998558 0.286955 F\n0.728015 0.669935 0.713741 F\n0.220944 0.496658 0.794151 F\n0.809836 0.837070 0.192612 F\n0.309287 0.325327 0.313519 F\n0.701008 0.332380 0.691808 F\n0.184650 0.837005 0.797401 F\n",
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"elements": [
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"volume": 200.65612990119743,
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"formula_full": "Co6 O4 F8",
"formula_reduced": "Co3(OF2)2",
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"energy": -110.45809662,
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{
"id": "mp-1196493",
"created_at": "2022-09-04T14:47:01.826028Z",
"structure_string": "Be24 Ru16\n1.0\n-4.812737 -4.812737 4.812737\n-4.812737 4.812737 -4.812737\n4.812737 -4.812737 -4.812737\nBe Ru\n24 16\ndirect\n0.610047 0.746316 0.558322 Be\n0.389953 0.253684 0.441678 Be\n0.889953 0.948275 0.636269 Be\n0.312006 0.753684 0.863731 Be\n0.746316 0.558322 0.610047 Be\n0.110047 0.051725 0.363731 Be\n0.687994 0.246316 0.136269 Be\n0.253684 0.441678 0.389953 Be\n0.187994 0.551725 0.941678 Be\n0.948275 0.636269 0.889953 Be\n0.812006 0.448275 0.058322 Be\n0.051725 0.363731 0.110047 Be\n0.753684 0.863731 0.312006 Be\n0.246316 0.136269 0.687994 Be\n0.551725 0.941678 0.187994 Be\n0.448275 0.058322 0.812006 Be\n0.558322 0.610047 0.746316 Be\n0.441678 0.389953 0.253684 Be\n0.863731 0.312006 0.753684 Be\n0.136269 0.687994 0.246316 Be\n0.941678 0.187994 0.551725 Be\n0.058322 0.812006 0.448275 Be\n0.636269 0.889953 0.948275 Be\n0.363731 0.110047 0.051725 Be\n0.618159 0.368159 0.750000 Ru\n0.381841 0.631841 0.250000 Ru\n0.881841 0.131841 0.250000 Ru\n0.368159 0.750000 0.618159 Ru\n0.118159 0.868159 0.750000 Ru\n0.631841 0.250000 0.381841 Ru\n0.131841 0.250000 0.881841 Ru\n0.868159 0.750000 0.118159 Ru\n0.750000 0.618159 0.368159 Ru\n0.250000 0.381841 0.631841 Ru\n0.250000 0.881841 0.131841 Ru\n0.750000 0.118159 0.868159 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 40,
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"elements": [
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"density": 6.827675530863239,
"density_atomic": 0.0897064377710697,
"volume": 445.8988785406881,
"volume_molar": 6.713164528245418,
"formula_full": "Be24 Ru16",
"formula_reduced": "Be3Ru2",
"formula_anonymous": "A2B3",
"energy": -234.81707095,
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"spacegroup": 206
},
{
"id": "mp-1223680",
"created_at": "2022-09-04T14:41:10.130278Z",
"structure_string": "K4 Co4 P8 H20 O36\n1.0\n6.536241 0.000000 0.000000\n0.000000 7.846865 0.000000\n0.000000 0.000000 15.648769\nK Co P H O\n4 4 8 20 36\ndirect\n0.880931 0.747783 0.035018 K\n0.619069 0.747783 0.535018 K\n0.119069 0.247783 0.964982 K\n0.380931 0.247783 0.464982 K\n0.937948 0.750161 0.804730 Co\n0.562052 0.750161 0.304730 Co\n0.062052 0.250161 0.195270 Co\n0.437948 0.250161 0.695270 Co\n0.142090 0.936687 0.637642 P\n0.366645 0.557852 0.135841 P\n0.857910 0.436687 0.362358 P\n0.633355 0.057852 0.864159 P\n0.866645 0.057852 0.364159 P\n0.642090 0.436687 0.862358 P\n0.133355 0.557852 0.635841 P\n0.357910 0.936687 0.137642 P\n0.598517 0.855773 0.732912 H\n0.902503 0.645951 0.232100 H\n0.401483 0.355773 0.267088 H\n0.097497 0.145951 0.767900 H\n0.402503 0.145951 0.267900 H\n0.098517 0.355773 0.767088 H\n0.597497 0.645951 0.732100 H\n0.901483 0.855773 0.232912 H\n0.281820 0.851993 0.900947 H\n0.219996 0.650644 0.400330 H\n0.718180 0.351993 0.099053 H\n0.780004 0.150644 0.599670 H\n0.719996 0.150644 0.099670 H\n0.781820 0.351993 0.599053 H\n0.280004 0.650644 0.900330 H\n0.218180 0.851993 0.400947 H\n0.996131 0.993058 0.510284 H\n0.003869 0.493058 0.489716 H\n0.496131 0.493058 0.989716 H\n0.503869 0.993058 0.010284 H\n0.225555 0.748685 0.612771 O\n0.274445 0.748685 0.112771 O\n0.774445 0.248685 0.387229 O\n0.725555 0.248685 0.887229 O\n0.952523 0.968022 0.576009 O\n0.548594 0.528207 0.074236 O\n0.047477 0.468022 0.423991 O\n0.451406 0.028207 0.925764 O\n0.048594 0.028207 0.425764 O\n0.452523 0.468022 0.923991 O\n0.951406 0.528207 0.574236 O\n0.547477 0.968022 0.076009 O\n0.676326 0.750531 0.717949 O\n0.823674 0.750531 0.217949 O\n0.323674 0.250531 0.282051 O\n0.176326 0.250531 0.782051 O\n0.189857 0.751533 0.897074 O\n0.310143 0.751533 0.397074 O\n0.810143 0.251533 0.102926 O\n0.689857 0.251533 0.602926 O\n0.068376 0.939014 0.729205 O\n0.431719 0.560780 0.229178 O\n0.931624 0.439014 0.270795 O\n0.568281 0.060780 0.770822 O\n0.931719 0.060780 0.270822 O\n0.568376 0.439014 0.770795 O\n0.068281 0.560780 0.729178 O\n0.431624 0.939014 0.229205 O\n0.316407 0.056098 0.615690 O\n0.186226 0.441229 0.115728 O\n0.683593 0.556098 0.384310 O\n0.813774 0.941229 0.884272 O\n0.686226 0.941229 0.384272 O\n0.816407 0.556098 0.884310 O\n0.313774 0.441229 0.615728 O\n0.183593 0.056098 0.115690 O\n",
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"formula_full": "K4 Co4 P8 H20 O36",
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"spacegroup": 33
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{
"id": "mp-19376",
"created_at": "2022-09-04T14:40:35.414390Z",
"structure_string": "Ti4 Mn4 O12\n1.0\n-2.627647 -4.551198 0.000021\n-5.253834 3.033310 -4.670786\n2.621380 -1.513426 -4.662420\nTi Mn O\n4 4 12\ndirect\n0.000368 0.994305 0.990122 Ti\n0.500357 0.494388 0.489995 Ti\n0.999623 0.494304 0.990121 Ti\n0.499644 0.994390 0.489998 Ti\n0.999959 0.216526 0.434281 Mn\n0.000047 0.716527 0.434284 Mn\n0.499951 0.716255 0.933774 Mn\n0.500035 0.216255 0.933782 Mn\n0.301445 0.575573 0.226032 O\n0.801395 0.075557 0.726022 O\n0.687677 0.462356 0.838100 O\n0.187649 0.962385 0.338106 O\n0.812349 0.462384 0.338106 O\n0.312318 0.962357 0.838099 O\n0.113276 0.263316 0.035763 O\n0.613337 0.763340 0.535807 O\n0.886718 0.763316 0.035763 O\n0.386659 0.263339 0.535807 O\n0.198600 0.575557 0.726022 O\n0.698593 0.075571 0.226016 O\n",
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{
"id": "mp-771836",
"created_at": "2022-09-04T14:42:20.002305Z",
"structure_string": "Li2 Sc1 Fe1 Si4 O12\n1.0\n4.460373 4.953340 0.000000\n-4.460373 4.953340 0.000000\n0.000000 1.900468 5.045344\nLi Sc Fe Si O\n2 1 1 4 12\ndirect\n0.253497 0.746503 0.500000 Li\n0.751736 0.248264 0.000000 Li\n0.897124 0.102876 0.500000 Sc\n0.107670 0.892330 0.000000 Fe\n0.791166 0.616710 0.521352 Si\n0.613821 0.792397 0.025411 Si\n0.383290 0.208834 0.478648 Si\n0.207603 0.386179 0.974589 Si\n0.970666 0.794365 0.395824 O\n0.796915 0.965840 0.911829 O\n0.880622 0.379367 0.588065 O\n0.644511 0.645513 0.310809 O\n0.374667 0.882089 0.088133 O\n0.647376 0.653492 0.805610 O\n0.354487 0.355489 0.689191 O\n0.620633 0.119378 0.411935 O\n0.346508 0.352624 0.194390 O\n0.117911 0.625333 0.911867 O\n0.205635 0.029334 0.604176 O\n0.034160 0.203086 0.088171 O\n",
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"formula_full": "Li2 Sc1 Fe1 Si4 O12",
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{
"id": "mp-1245842",
"created_at": "2022-09-04T14:46:27.914729Z",
"structure_string": "Ni4 Ge4 N8\n1.0\n5.365025 0.000000 0.000000\n0.000000 6.491356 0.000000\n0.000000 0.000000 5.121195\nNi Ge N\n4 4 8\ndirect\n0.574325 0.878835 0.993636 Ni\n0.425675 0.121165 0.493636 Ni\n0.925675 0.378835 0.493636 Ni\n0.074325 0.621165 0.993636 Ni\n0.579110 0.376050 0.998557 Ge\n0.420890 0.623950 0.498557 Ge\n0.920890 0.876050 0.498557 Ge\n0.079110 0.123950 0.998557 Ge\n0.569645 0.385637 0.365890 N\n0.430355 0.614363 0.865890 N\n0.930355 0.885637 0.865890 N\n0.069645 0.114363 0.365890 N\n0.590250 0.860904 0.382918 N\n0.409750 0.139096 0.882918 N\n0.909750 0.360904 0.882918 N\n0.090250 0.639096 0.382918 N\n",
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{
"id": "mp-1337917",
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C\n0.716821 0.662584 0.554799 C\n0.129221 0.072199 0.935135 N\n0.870779 0.927801 0.064865 N\n0.051356 0.954359 0.898135 N\n0.948644 0.045641 0.101865 N\n0.132000 0.581512 0.435811 N\n0.868000 0.418488 0.564189 N\n0.075395 0.458138 0.399036 N\n0.924605 0.541862 0.600964 N\n",
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},
{
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{
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{
"id": "mp-1222550",
"created_at": "2022-09-04T14:46:29.201109Z",
"structure_string": "Mg4 Fe14 O24\n1.0\n4.263656 4.280437 0.000000\n-4.263656 4.280437 0.000000\n0.000000 4.236406 12.826246\nMg Fe O\n4 14 24\ndirect\n0.166842 0.666251 0.666248 Mg\n0.833158 0.333749 0.333752 Mg\n0.666251 0.166842 0.166248 Mg\n0.333749 0.833158 0.833752 Mg\n0.628434 0.371566 0.750000 Fe\n0.298650 0.037780 0.415264 Fe\n0.962220 0.701350 0.084736 Fe\n0.371566 0.628434 0.250000 Fe\n0.037780 0.298650 0.915264 Fe\n0.701350 0.962220 0.584736 Fe\n0.500000 0.000000 0.000000 Fe\n0.167921 0.164935 0.666831 Fe\n0.832079 0.835065 0.333169 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.164935 0.167921 0.166831 Fe\n0.835065 0.832079 0.833169 Fe\n0.254203 0.254806 0.505272 O\n0.918846 0.926093 0.171807 O\n0.584715 0.592708 0.839046 O\n0.259400 0.737848 0.503019 O\n0.919498 0.398246 0.170690 O\n0.587533 0.066648 0.833727 O\n0.407292 0.415285 0.660954 O\n0.073907 0.081154 0.328193 O\n0.745194 0.745797 0.994728 O\n0.933352 0.412467 0.666273 O\n0.601754 0.080502 0.329310 O\n0.262152 0.740600 0.996981 O\n0.745797 0.745194 0.494728 O\n0.415285 0.407292 0.160954 O\n0.081154 0.073907 0.828193 O\n0.740600 0.262152 0.496981 O\n0.412467 0.933352 0.166273 O\n0.080502 0.601754 0.829310 O\n0.592708 0.584715 0.339046 O\n0.254806 0.254203 0.005272 O\n0.926093 0.918846 0.671807 O\n0.066648 0.587533 0.333727 O\n0.737848 0.259400 0.003019 O\n0.398246 0.919498 0.670690 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.479864323842769,
"density_atomic": 0.08971177765968547,
"volume": 468.16595430004384,
"volume_molar": 6.712764942463312,
"formula_full": "Mg4 Fe14 O24",
"formula_reduced": "Mg2Fe7O12",
"formula_anonymous": "A2B7C12",
"energy": -323.58189077000003,
"energy_per_atom": -7.704330732619049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.50989077,
"band_gap": 1.064,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 67.9997973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.077000Z",
"spacegroup": 15
}
]
}