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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=109",
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"results": [
{
"id": "mp-1175613",
"created_at": "2022-09-04T14:40:06.499147Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.902627 0.000000 0.000000\n-0.308203 5.906180 0.000000\n-0.105346 -0.128864 8.126572\nLi Mn Co O\n9 2 5 16\ndirect\n0.005236 0.496214 0.003746 Li\n0.251022 0.749386 0.251416 Li\n0.251439 0.250559 0.750204 Li\n0.494190 0.496400 0.007658 Li\n0.497161 0.003372 0.496237 Li\n0.748221 0.248517 0.748827 Li\n0.749930 0.748456 0.249783 Li\n0.004323 0.003638 0.492139 Li\n0.249959 0.252032 0.249784 Li\n0.000861 0.002943 0.003444 Mn\n0.004784 0.494912 0.499264 Mn\n0.500382 0.497909 0.496116 Co\n0.748829 0.748869 0.749778 Co\n0.494308 0.008014 0.006180 Co\n0.752474 0.252361 0.250718 Co\n0.247013 0.751563 0.749097 Co\n0.749761 0.766223 0.986944 O\n0.002310 0.996276 0.233468 O\n0.014663 0.512724 0.739314 O\n0.230982 0.769995 0.989729 O\n0.241363 0.284760 0.501114 O\n0.513150 0.513802 0.737694 O\n0.520898 0.013885 0.240125 O\n0.767052 0.254761 0.492952 O\n0.245096 0.230254 0.997439 O\n0.500955 0.498410 0.266621 O\n0.484049 0.985115 0.757404 O\n0.770007 0.232607 0.006844 O\n0.760687 0.717735 0.511474 O\n0.981023 0.987516 0.760671 O\n0.982790 0.486139 0.263574 O\n0.235082 0.744651 0.510242 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.237686926528634,
"density_atomic": 0.11295112793028209,
"volume": 283.30837049942227,
"volume_molar": 5.331634017605477,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.84931434,
"energy_per_atom": -6.495291073125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.33131434,
"band_gap": 1.2126,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9937296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.331000Z",
"spacegroup": 1
},
{
"id": "mp-1233461",
"created_at": "2022-09-04T14:40:06.537786Z",
"structure_string": "Ca1 Mn6 O4 F8\n1.0\n-5.626997 -0.222347 -0.035314\n0.083922 4.939179 -6.240693\n-0.194895 -5.103881 -3.252866\nCa Mn O F\n1 6 4 8\ndirect\n0.469022 0.812949 0.857426 Ca\n0.521783 0.017220 0.446363 Mn\n0.731831 0.640464 0.231137 Mn\n0.482762 0.340998 0.828771 Mn\n0.953664 0.672343 0.679623 Mn\n0.102491 0.316732 0.396934 Mn\n0.976779 0.028204 0.994758 Mn\n0.822333 0.779305 0.998570 O\n0.672239 0.784445 0.503318 O\n0.603913 0.449290 0.091157 O\n0.355998 0.232054 0.567463 O\n0.792363 0.420614 0.649003 F\n0.844890 0.124795 0.314027 F\n0.657132 0.092494 0.838463 F\n0.278293 0.562975 0.780180 F\n0.306095 0.940933 0.174733 F\n0.062672 0.569790 0.343761 F\n0.190640 0.254307 0.034371 F\n0.161209 0.910084 0.697026 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"O",
"F"
],
"chemical_system": "Ca-F-Mn-O",
"density": 3.6116384190520603,
"density_atomic": 0.07055700641322181,
"volume": 269.2858011679979,
"volume_molar": 8.535142101595028,
"formula_full": "Ca1 Mn6 O4 F8",
"formula_reduced": "CaMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -142.05185233999998,
"energy_per_atom": -7.476413281052631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.59985234,
"band_gap": 0.6681999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9987374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.248000Z",
"spacegroup": 1
},
{
"id": "mp-675882",
"created_at": "2022-09-04T14:40:06.645822Z",
"structure_string": "Dy10 Ti5 O25\n1.0\n7.375242 0.000000 0.000000\n-3.546391 6.593649 0.000000\n-3.529952 -2.181567 11.766777\nDy Ti O\n10 5 25\ndirect\n0.869590 0.639299 0.051431 Dy\n0.875070 0.431179 0.342877 Dy\n0.895262 0.136791 0.057941 Dy\n0.889075 0.965314 0.331173 Dy\n0.411884 0.694045 0.067419 Dy\n0.385913 0.945080 0.304666 Dy\n0.360670 0.452123 0.304419 Dy\n0.448289 0.240140 0.566664 Dy\n0.400783 0.471533 0.806291 Dy\n0.389867 0.931829 0.795182 Dy\n0.856762 0.179418 0.550509 Ti\n0.391955 0.196459 0.058820 Ti\n0.847634 0.896205 0.819935 Ti\n0.897303 0.718726 0.560401 Ti\n0.368126 0.670586 0.561316 Ti\n0.980044 0.277399 0.241979 O\n0.509525 0.433616 0.000086 O\n0.550760 0.087021 0.024175 O\n0.519455 0.272063 0.222861 O\n0.809490 0.850203 0.130137 O\n0.746121 0.136891 0.393076 O\n0.969375 0.008667 0.529205 O\n0.216453 0.825573 0.122935 O\n0.527303 0.762203 0.259785 O\n0.950964 0.843681 0.712056 O\n0.817073 0.669315 0.393837 O\n0.599004 0.018725 0.573998 O\n0.541735 0.570886 0.522602 O\n0.528533 0.746812 0.721418 O\n0.805254 0.418377 0.556430 O\n0.763727 0.663077 0.884165 O\n0.239741 0.662592 0.394284 O\n0.227735 0.387261 0.107250 O\n0.180861 0.412602 0.589601 O\n0.429396 0.221886 0.736213 O\n0.759652 0.076188 0.868502 O\n0.264075 0.130212 0.379054 O\n0.117087 0.048296 0.947247 O\n0.189472 0.788065 0.599471 O\n0.292582 0.657462 0.881189 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Dy",
"Ti",
"O"
],
"chemical_system": "Dy-O-Ti",
"density": 6.570936606421482,
"density_atomic": 0.06990373301049642,
"volume": 572.215506631009,
"volume_molar": 8.614905814966624,
"formula_full": "Dy10 Ti5 O25",
"formula_reduced": "Dy2TiO5",
"formula_anonymous": "AB2C5",
"energy": -356.84214753000003,
"energy_per_atom": -8.921053688250002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.6671475300001,
"band_gap": 2.7184,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.953000Z",
"spacegroup": 1
},
{
"id": "mp-1247716",
"created_at": "2022-09-04T14:40:06.695840Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O82\n1.0\n11.008974 -0.002135 -0.183946\n0.001337 15.499253 -0.013270\n-0.177778 -0.008251 11.005401\nSr Ca Mn Al O\n4 28 28 4 82\ndirect\n0.995034 0.119499 0.512479 Sr\n0.507556 0.361426 0.998067 Sr\n0.246308 0.375158 0.255517 Sr\n0.269386 0.129086 0.234523 Sr\n0.010524 0.117835 0.980015 Ca\n0.007875 0.612364 0.509260 Ca\n0.994561 0.611042 0.014766 Ca\n0.532696 0.129631 0.498528 Ca\n0.530489 0.122568 0.993055 Ca\n0.537826 0.632016 0.477499 Ca\n0.548231 0.630450 0.982358 Ca\n0.510373 0.358909 0.488041 Ca\n0.501257 0.890132 0.987095 Ca\n0.487628 0.885857 0.507379 Ca\n0.968367 0.381048 0.001316 Ca\n0.956361 0.391434 0.517921 Ca\n0.973838 0.881572 0.989815 Ca\n0.959128 0.868515 0.527758 Ca\n0.227630 0.389209 0.762976 Ca\n0.255749 0.890143 0.259754 Ca\n0.240815 0.890968 0.764957 Ca\n0.734771 0.371353 0.247854 Ca\n0.754465 0.358361 0.753866 Ca\n0.749678 0.882477 0.249661 Ca\n0.730337 0.886037 0.755142 Ca\n0.266113 0.118159 0.758890 Ca\n0.227813 0.617852 0.242402 Ca\n0.225268 0.617154 0.740740 Ca\n0.731409 0.129076 0.245529 Ca\n0.769224 0.119340 0.758662 Ca\n0.783580 0.621175 0.256100 Ca\n0.777018 0.621384 0.755977 Ca\n0.021299 0.984050 0.253401 Mn\n0.998996 0.996499 0.751335 Mn\n0.995096 0.495493 0.262825 Mn\n0.990679 0.497783 0.756276 Mn\n0.491334 0.003542 0.746859 Mn\n0.508535 0.495879 0.234459 Mn\n0.506485 0.487601 0.727050 Mn\n0.253274 0.000939 0.003200 Mn\n0.235414 0.499029 0.014179 Mn\n0.243175 0.499216 0.518131 Mn\n0.753852 -0.000058 0.003094 Mn\n0.733430 0.997498 0.506273 Mn\n0.747837 0.500142 0.998508 Mn\n0.739170 0.503276 0.497294 Mn\n0.245190 0.242811 0.479122 Mn\n0.266458 0.735627 0.954983 Mn\n0.263860 0.747472 0.454583 Mn\n0.764377 0.245358 0.004458 Mn\n0.752344 0.247703 0.499116 Mn\n0.760087 0.750820 0.006151 Mn\n0.750091 0.748841 0.505909 Mn\n0.006526 0.249470 0.760042 Mn\n0.994051 0.753636 0.267749 Mn\n0.990357 0.750955 0.763093 Mn\n0.501447 0.245482 0.248238 Mn\n0.511164 0.242981 0.754222 Mn\n0.520322 0.761583 0.254246 Mn\n0.513673 0.750693 0.750209 Mn\n0.513804 0.998370 0.230346 Al\n0.225332 0.996963 0.521283 Al\n0.274290 0.251076 0.974598 Al\n0.978360 0.267706 0.278558 Al\n0.632834 0.260678 0.125934 O\n0.616566 0.264503 0.614019 O\n0.586016 0.764905 0.096075 O\n0.579846 0.760389 0.584117 O\n0.396941 0.226796 0.387815 O\n0.405973 0.224336 0.889000 O\n0.403493 0.699222 0.342273 O\n0.398154 0.685566 0.853806 O\n0.875010 0.220635 0.379297 O\n0.897324 0.233222 0.897777 O\n0.907031 0.731308 0.427774 O\n0.914403 0.736719 0.924817 O\n0.122428 0.229147 0.323284 O\n0.174075 0.248382 0.817695 O\n0.165529 0.754619 0.290203 O\n0.162772 0.749603 0.805211 O\n0.633725 0.229004 0.369122 O\n0.656613 0.229518 0.866324 O\n0.660312 0.724483 0.346794 O\n0.659952 0.728277 0.858214 O\n0.367091 0.262749 0.132351 O\n0.900903 0.263699 0.135510 O\n0.880324 0.268273 0.623908 O\n0.857478 0.776109 0.155531 O\n0.842407 0.773909 0.657010 O\n0.350457 0.506819 0.154420 O\n0.344939 0.504175 0.669574 O\n0.361893 0.991087 0.147792 O\n0.348458 0.988445 0.636794 O\n0.854299 0.480303 0.154245 O\n0.838265 0.479955 0.649604 O\n0.868432 0.002090 0.182765 O\n0.856740 0.981627 0.638849 O\n0.156866 0.014186 0.363362 O\n0.146044 0.010091 0.855922 O\n0.153838 0.511955 0.366193 O\n0.145416 0.511396 0.863631 O\n0.622264 0.018376 0.365705 O\n0.632331 0.017683 0.852744 O\n0.637459 0.530411 0.347528 O\n0.625943 0.525101 0.841232 O\n0.390417 0.021050 0.896659 O\n0.893094 0.011311 0.892250 O\n0.889324 0.519746 0.401890 O\n0.890185 0.514316 0.896650 O\n0.094332 0.475079 0.123874 O\n0.093168 0.483435 0.619761 O\n0.112206 0.978088 0.103983 O\n0.094924 0.972789 0.608840 O\n0.599901 0.497291 0.087400 O\n0.577570 0.495230 0.571947 O\n0.619128 0.978418 0.113360 O\n0.596421 0.983866 0.616107 O\n0.997004 0.378352 0.311747 O\n0.001611 0.372321 0.785505 O\n0.988030 0.875853 0.319778 O\n0.005236 0.874156 0.783140 O\n0.504714 0.371307 0.278535 O\n0.483373 0.367006 0.767615 O\n0.479631 0.884797 0.288744 O\n0.485151 0.876718 0.775153 O\n0.503615 0.119575 0.214253 O\n0.479322 0.128697 0.701136 O\n0.997199 0.123758 0.734090 O\n0.001031 0.626808 0.226867 O\n0.994117 0.629012 0.721313 O\n0.205167 0.152435 0.024293 O\n0.222729 0.124065 0.544840 O\n0.216889 0.630055 0.028874 O\n0.229550 0.632531 0.531839 O\n0.752050 0.122262 0.036262 O\n0.751690 0.120240 0.536608 O\n0.756858 0.627960 0.040902 O\n0.741052 0.627273 0.545392 O\n0.281086 0.373923 0.497703 O\n0.262786 0.373164 0.977812 O\n0.273497 0.877853 0.475684 O\n0.289378 0.853126 0.979863 O\n0.743422 0.375405 0.462455 O\n0.753640 0.372305 0.969657 O\n0.753116 0.877158 0.461714 O\n0.759626 0.876348 0.969209 O\n",
"nsites": 146,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.919095769535155,
"density_atomic": 0.07776906516238481,
"volume": 1877.3531570058913,
"volume_molar": 7.743619840904011,
"formula_full": "Sr4 Ca28 Mn28 Al4 O82",
"formula_reduced": "Sr2Ca14Mn14Al2O41",
"formula_anonymous": "A2B2C14D14E41",
"energy": -1121.23216077,
"energy_per_atom": -7.679672334041096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1018.1941607700002,
"band_gap": 0.1180999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 108.0002517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.714000Z",
"spacegroup": 1
},
{
"id": "mp-684654",
"created_at": "2022-09-04T14:40:06.896144Z",
"structure_string": "Bi2 O3\n1.0\n3.576398 -0.119910 1.960909\n1.136592 3.033825 1.871346\n-0.195795 -0.335361 8.193590\nBi O\n2 3\ndirect\n0.946029 0.028220 0.013308 Bi\n0.079023 0.994276 0.492394 Bi\n0.305839 0.221561 0.157295 O\n0.740353 0.688628 0.471626 O\n0.876757 0.751315 0.839377 O\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Bi",
"O"
],
"chemical_system": "Bi-O",
"density": 8.344559748914879,
"density_atomic": 0.05392332094193022,
"volume": 92.7242594235707,
"volume_molar": 11.167970842309987,
"formula_full": "Bi2 O3",
"formula_reduced": "Bi2O3",
"formula_anonymous": "A2B3",
"energy": -30.29843086,
"energy_per_atom": -6.059686172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.23743086,
"band_gap": 1.3046000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.647000Z",
"spacegroup": 1
},
{
"id": "mp-780702",
"created_at": "2022-09-04T14:40:06.810643Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.811556 0.000000 0.000000\n0.479197 5.717875 0.000000\n0.496550 0.543243 7.861343\nMn O F\n6 5 7\ndirect\n0.498233 0.487830 0.006497 Mn\n0.560056 0.839007 0.667299 Mn\n0.507573 0.165407 0.323053 Mn\n0.973386 0.333087 0.678058 Mn\n0.000229 0.664528 0.329861 Mn\n0.977501 0.007416 0.993724 Mn\n0.824020 0.050916 0.775269 O\n0.695986 0.201606 0.101328 O\n0.693040 0.530137 0.785990 O\n0.704016 0.878457 0.421650 O\n0.305828 0.460478 0.234031 O\n0.800418 0.377945 0.434868 F\n0.805299 0.697092 0.102553 F\n0.297561 0.137178 0.557150 F\n0.299163 0.799144 0.903185 F\n0.166565 0.616465 0.572161 F\n0.180885 0.957331 0.214417 F\n0.210242 0.295974 0.898910 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.1660379241818255,
"density_atomic": 0.08322533614916515,
"volume": 216.28029195026042,
"volume_molar": 7.235946454102018,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -136.88905558,
"energy_per_atom": -7.604947532222222,
"energy_above_hull": null,
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"energy_uncorrected": -120.21205558,
"band_gap": 0.0531000000000001,
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"is_magnetic": true,
"total_magnetization": 25.0032298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.461000Z",
"spacegroup": 1
},
{
"id": "mp-720533",
"created_at": "2022-09-04T14:40:06.865665Z",
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{
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"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n9.831781 0.000000 0.000000\n0.417380 9.863993 0.000000\n0.397285 0.714019 9.887104\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.048759 0.983343 0.996976 Li\n0.731581 0.147107 0.058480 Li\n0.077653 0.737650 0.130868 Li\n0.564852 0.639823 0.229794 Li\n0.855228 0.942927 0.267128 Li\n0.767455 0.414969 0.366748 Li\n0.366541 0.758028 0.436235 Li\n0.520305 0.447365 0.498782 Li\n0.235570 0.556196 0.645635 Li\n0.460503 0.343325 0.777090 Li\n0.144750 0.047263 0.736785 Li\n0.939108 0.261981 0.850559 Li\n0.024771 0.243106 0.472121 Mn\n0.527066 0.974718 0.763734 Mn\n0.744885 0.753786 0.745145 Mn\n0.750788 0.533853 0.968988 Mn\n0.252502 0.474613 0.037602 V\n0.247834 0.251705 0.255506 V\n0.464834 0.036836 0.255118 V\n0.962959 0.744344 0.533473 V\n0.662326 0.864127 0.053638 P\n0.949820 0.333658 0.139547 P\n0.550378 0.354622 0.174480 P\n0.144142 0.952486 0.327672 P\n0.166495 0.546235 0.356497 P\n0.648653 0.824126 0.446567 P\n0.354034 0.173409 0.553354 P\n0.824330 0.446303 0.641609 P\n0.849151 0.045797 0.672249 P\n0.451480 0.648868 0.828818 P\n0.045981 0.678894 0.851677 P\n0.321512 0.161841 0.955506 P\n0.616985 0.401948 0.034874 O\n0.906248 0.227493 0.047099 O\n0.326471 0.128121 0.115858 O\n0.111903 0.337946 0.122966 O\n0.687715 0.710782 0.090521 O\n0.888318 0.477724 0.094845 O\n0.777217 0.952666 0.093798 O\n0.525319 0.910813 0.119625 O\n0.390146 0.381069 0.173900 O\n0.586867 0.200193 0.194112 O\n0.192143 0.584619 0.201529 O\n0.064267 0.913238 0.206673 O\n0.118228 0.112583 0.333004 O\n0.597062 0.439704 0.286041 O\n0.909221 0.303357 0.289488 O\n0.299628 0.916060 0.319737 O\n0.161466 0.384305 0.380985 O\n0.380843 0.171436 0.392148 O\n0.028243 0.610621 0.396637 O\n0.607031 0.964711 0.379090 O\n0.559575 0.714457 0.399152 O\n0.280615 0.588291 0.444098 O\n0.803869 0.801819 0.409560 O\n0.085997 0.885301 0.460445 O\n0.893625 0.109259 0.529092 O\n0.199067 0.171833 0.585517 O\n0.419650 0.299245 0.596631 O\n0.709357 0.412380 0.553146 O\n0.413975 0.036572 0.617934 O\n0.963272 0.375215 0.595932 O\n0.625132 0.825214 0.604852 O\n0.840628 0.605515 0.620208 O\n0.085551 0.693972 0.696315 O\n0.698934 0.079893 0.701685 O\n0.409080 0.554876 0.722619 O\n0.872737 0.883239 0.666231 O\n0.946468 0.086168 0.778269 O\n0.416681 0.800657 0.796688 O\n0.805158 0.406541 0.794027 O\n0.615805 0.625387 0.837171 O\n0.459641 0.123197 0.886025 O\n0.200656 0.088872 0.908526 O\n0.114445 0.543137 0.903047 O\n0.307009 0.319696 0.922849 O\n0.882819 0.666645 0.871089 O\n0.082026 0.796186 0.933724 O\n0.652403 0.886378 0.893799 O\n0.390998 0.600626 0.970062 O\n",
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"formula_full": "Li12 Mn4 V4 P12 O48",
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{
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"structure_string": "Fe2 Te2 Cl14\n1.0\n6.789468 0.000000 0.000000\n1.020327 8.610796 0.000000\n2.333309 0.607663 10.045694\nFe Te Cl\n2 2 14\ndirect\n0.495876 0.123660 0.123856 Fe\n0.748326 0.553698 0.563791 Fe\n0.947981 0.492641 0.095711 Te\n0.200019 0.922615 0.543279 Te\n0.817887 0.182806 0.070088 Cl\n0.291428 0.328694 0.208316 Cl\n0.481113 0.925180 0.278688 Cl\n0.411388 0.048349 0.952567 Cl\n0.063620 0.727581 0.130550 Cl\n0.164136 0.463279 0.886507 Cl\n0.672753 0.613770 0.010282 Cl\n0.071475 0.607372 0.521989 Cl\n0.542092 0.753394 0.657386 Cl\n0.669858 0.504009 0.374244 Cl\n0.711382 0.352284 0.700829 Cl\n0.323028 0.157034 0.568790 Cl\n0.993671 0.918739 0.758188 Cl\n0.940968 0.033995 0.437341 Cl\n",
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"formula_full": "Fe2 Te2 Cl14",
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{
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"structure_string": "Sr1 La3 Mn2 Cr2 O12\n1.0\n2.756193 1.681072 4.486003\n-2.785380 1.686237 4.502164\n-2.776201 -8.086334 4.383393\nSr La Mn Cr O\n1 3 2 2 12\ndirect\n0.872292 0.253371 0.626112 Sr\n0.373552 0.248934 0.122404 La\n0.128682 0.748205 0.379086 La\n0.623874 0.748415 0.872289 La\n0.503840 0.000839 0.498536 Mn\n0.250823 0.496201 0.749566 Mn\n0.996049 0.997589 0.001576 Cr\n0.747014 0.502674 0.251180 Cr\n0.805231 0.812555 0.125876 O\n0.331272 0.823182 0.612470 O\n0.168546 0.247742 0.344244 O\n0.146888 0.680874 0.905734 O\n0.640230 0.260411 0.847081 O\n0.652490 0.705726 0.404473 O\n0.337139 0.741137 0.162752 O\n0.840812 0.317890 0.093492 O\n0.846169 0.757263 0.652625 O\n0.350749 0.310407 0.589481 O\n0.687568 0.183536 0.375048 O\n0.196782 0.163048 0.885974 O\n",
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"formula_full": "Sr1 La3 Mn2 Cr2 O12",
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{
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"structure_string": "Ba2 Li1 V2 Si4 O14\n1.0\n-0.196428 -0.189497 5.557847\n7.206079 0.021436 -0.259430\n0.122524 7.843934 -3.045904\nBa Li V Si O\n2 1 2 4 14\ndirect\n0.784766 0.759438 0.611911 Ba\n0.235653 0.249966 0.410044 Ba\n0.146588 0.785582 0.427753 Li\n0.168168 0.698753 0.146413 V\n0.905290 0.257313 0.801159 V\n0.392347 0.526735 0.790086 Si\n0.656851 0.475266 0.205726 Si\n0.409953 0.974791 0.813307 Si\n0.617707 0.016620 0.225267 Si\n0.089715 0.439670 0.699762 O\n0.482739 0.553522 0.301914 O\n0.131724 0.070886 0.746798 O\n0.380185 0.933924 0.284584 O\n0.509412 0.516377 0.999322 O\n0.548885 0.961111 0.023426 O\n0.986446 0.735207 0.933087 O\n0.022583 0.275801 0.012492 O\n0.353896 0.754961 0.723490 O\n0.654295 0.248078 0.245442 O\n0.584621 0.438474 0.711425 O\n0.962179 0.561686 0.283005 O\n0.605819 0.065755 0.723367 O\n0.896178 0.950085 0.356781 O\n",
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"formula_full": "Ba2 Li1 V2 Si4 O14",
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{
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"structure_string": "Ba2 Sr1 Ca3 Mg2 Si4 O16\n1.0\n-5.508424 0.000000 0.000000\n0.000215 6.945138 0.000000\n0.002912 -0.000248 -9.538353\nBa Sr Ca Mg Si O\n2 1 3 2 4 16\ndirect\n0.999995 0.500115 0.999407 Ba\n0.500061 0.500213 0.500610 Ba\n0.997863 0.158390 0.332845 Sr\n0.503409 0.165299 0.833848 Ca\n0.500248 0.833949 0.165381 Ca\n0.999708 0.834603 0.667891 Ca\n0.999773 0.999859 0.997988 Mg\n0.500287 0.999615 0.502103 Mg\n0.000281 0.729188 0.333454 Si\n0.499729 0.726294 0.833217 Si\n0.501414 0.273300 0.163770 Si\n0.998391 0.273171 0.669541 Si\n0.000818 0.497083 0.333384 O\n0.499349 0.492528 0.833281 O\n0.499502 0.507199 0.165793 O\n0.000409 0.507030 0.667503 O\n0.206606 0.823965 0.440465 O\n0.706193 0.821070 0.939851 O\n0.736571 0.822596 0.383653 O\n0.236717 0.822289 0.882615 O\n0.056748 0.823665 0.176562 O\n0.557351 0.821190 0.676865 O\n0.287375 0.177929 0.062771 O\n0.782281 0.177871 0.570347 O\n0.756453 0.178821 0.103235 O\n0.258336 0.176883 0.615348 O\n0.466137 0.177589 0.322245 O\n0.947992 0.178296 0.826029 O\n",
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"elements": [
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"density": 4.093027705091873,
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"volume": 364.9065277058689,
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"formula_full": "Ba2 Sr1 Ca3 Mg2 Si4 O16",
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}
]
}