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{
"count": 146323,
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"results": [
{
"id": "mp-1327348",
"created_at": "2022-09-04T14:43:13.256816Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n5.252855 0.000000 0.000000\n-2.466365 11.329670 0.000000\n-0.216234 -5.793947 12.669991\nLi Mn B O\n6 12 12 36\ndirect\n0.603499 0.146614 0.623347 Li\n0.360228 0.338214 0.896144 Li\n0.722990 0.856881 0.706518 Li\n0.980834 0.675109 0.430816 Li\n0.306174 0.173434 0.284085 Li\n0.646416 0.662599 0.108259 Li\n0.183576 0.873994 0.826201 Mn\n0.635011 0.378108 0.437267 Mn\n0.492665 0.131256 0.845180 Mn\n0.050039 0.626562 0.245121 Mn\n0.868521 0.885664 0.475782 Mn\n0.301776 0.384774 0.094933 Mn\n0.703840 0.628119 0.891865 Mn\n0.150734 0.127995 0.517180 Mn\n0.975679 0.383187 0.760404 Mn\n0.534290 0.881163 0.141605 Mn\n0.382363 0.637091 0.571588 Mn\n0.827701 0.134881 0.167358 Mn\n0.704255 0.121484 0.399100 B\n0.132995 0.621138 0.024429 B\n0.518130 0.370167 0.664809 B\n0.636393 0.874484 0.923447 B\n0.982790 0.877383 0.251014 B\n0.188227 0.377082 0.323915 B\n0.825191 0.644135 0.659553 B\n0.023561 0.127253 0.737404 B\n0.363208 0.139010 0.072567 B\n0.491785 0.633534 0.348277 B\n0.844851 0.373460 0.984210 B\n0.295631 0.874941 0.599640 B\n0.247613 0.086250 0.758598 O\n0.719855 0.591811 0.364215 O\n0.084596 0.671847 0.927794 O\n0.585532 0.159343 0.475631 O\n0.973101 0.616510 0.114083 O\n0.388784 0.887127 0.679955 O\n0.622002 0.330932 0.591556 O\n0.459972 0.949158 0.896357 O\n0.846167 0.957723 0.199229 O\n0.999921 0.445850 0.319836 O\n0.932647 0.072973 0.415092 O\n0.361526 0.571010 0.030274 O\n0.323144 0.158544 0.977795 O\n0.691496 0.665632 0.738828 O\n0.786380 0.694012 0.555186 O\n0.925204 0.111880 0.658118 O\n0.903482 0.182304 0.800891 O\n0.545159 0.319615 0.769520 O\n0.235923 0.192487 0.140993 O\n0.755116 0.834378 0.847875 O\n0.002341 0.856848 0.349831 O\n0.100752 0.812439 0.195909 O\n0.454101 0.669340 0.246118 O\n0.301564 0.354811 0.239154 O\n0.248862 0.324883 0.417707 O\n0.675006 0.836212 0.020284 O\n0.615582 0.417300 0.970893 O\n0.070716 0.917005 0.577682 O\n0.009050 0.574655 0.665778 O\n0.528574 0.070384 0.114632 O\n0.316805 0.637982 0.429604 O\n0.624564 0.129159 0.311489 O\n0.033910 0.385772 0.899643 O\n0.424523 0.824801 0.532402 O\n0.875237 0.321055 0.086902 O\n0.366843 0.457119 0.651839 O\n",
"nsites": 66,
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"B",
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],
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"density": 3.0976669803624226,
"density_atomic": 0.08752960248797066,
"volume": 754.0306150604362,
"volume_molar": 6.880118941277762,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -409.88671997,
"energy_per_atom": -6.210404848030303,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.0225936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.872000Z",
"spacegroup": 1
},
{
"id": "mp-1404626",
"created_at": "2022-09-04T14:43:06.172372Z",
"structure_string": "La2 Mg1 W1 O6\n1.0\n4.858419 -2.882657 0.000000\n4.858419 2.882657 0.000000\n3.148045 0.000000 4.690816\nLa Mg W O\n2 1 1 6\ndirect\n0.748946 0.748946 0.748946 La\n0.251054 0.251054 0.251054 La\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 W\n0.748858 0.335253 0.163053 O\n0.163053 0.748858 0.335253 O\n0.335253 0.163053 0.748858 O\n0.251142 0.664747 0.836947 O\n0.664747 0.836947 0.251142 O\n0.836947 0.251142 0.664747 O\n",
"nsites": 10,
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"elements": [
"La",
"Mg",
"W",
"O"
],
"chemical_system": "La-Mg-O-W",
"density": 7.35478846687726,
"density_atomic": 0.07610858893163945,
"volume": 131.39121537231463,
"volume_molar": 7.9125639359955455,
"formula_full": "La2 Mg1 W1 O6",
"formula_reduced": "La2MgWO6",
"formula_anonymous": "ABC2D6",
"energy": -85.25999384,
"energy_per_atom": -8.525999384,
"energy_above_hull": null,
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"energy_uncorrected": -76.69999384,
"band_gap": 0.0,
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"total_magnetization": 2.0000081,
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"updated_at": "2021-11-28T01:35:54.617000Z",
"spacegroup": 148
},
{
"id": "mp-14529",
"created_at": "2022-09-04T14:43:08.788622Z",
"structure_string": "Rb8 Ni8 Mo12 O48\n1.0\n9.394662 0.000000 0.000000\n0.000000 7.098792 0.000000\n0.000000 6.525848 19.301762\nRb Ni Mo O\n8 8 12 48\ndirect\n0.478517 0.517435 0.763579 Rb\n0.461483 0.190367 0.091749 Rb\n0.038517 0.190367 0.591749 Rb\n0.538517 0.809633 0.908251 Rb\n0.021483 0.517435 0.263579 Rb\n0.521483 0.482565 0.236421 Rb\n0.961483 0.809633 0.408251 Rb\n0.978517 0.482565 0.736421 Rb\n0.359567 0.730735 0.363544 Ni\n0.859567 0.269265 0.136456 Ni\n0.140433 0.730735 0.863544 Ni\n0.640433 0.269265 0.636456 Ni\n0.424963 0.074875 0.558461 Ni\n0.924963 0.925125 0.941539 Ni\n0.575037 0.925125 0.441539 Ni\n0.075037 0.074875 0.058461 Ni\n0.156939 0.589911 0.037412 Mo\n0.343061 0.589911 0.537412 Mo\n0.843061 0.410089 0.962588 Mo\n0.656939 0.410089 0.462588 Mo\n0.720100 0.801234 0.598113 Mo\n0.220100 0.198766 0.901887 Mo\n0.279900 0.198766 0.401887 Mo\n0.779900 0.801234 0.098113 Mo\n0.832721 0.949844 0.774615 Mo\n0.332721 0.050156 0.725385 Mo\n0.167279 0.050156 0.225385 Mo\n0.667279 0.949844 0.274615 Mo\n0.748625 0.370040 0.042768 O\n0.248625 0.629960 0.457232 O\n0.251375 0.629960 0.957232 O\n0.751375 0.370040 0.542768 O\n0.953872 0.639620 0.934349 O\n0.453872 0.360380 0.565651 O\n0.046128 0.360380 0.065651 O\n0.546128 0.639620 0.434349 O\n0.947373 0.189283 0.963925 O\n0.447373 0.810717 0.536075 O\n0.052627 0.810717 0.036075 O\n0.552627 0.189283 0.463925 O\n0.708277 0.440231 0.901649 O\n0.208277 0.559769 0.598351 O\n0.291723 0.559769 0.098351 O\n0.791723 0.440231 0.401649 O\n0.610955 0.998482 0.614029 O\n0.110955 0.001518 0.885971 O\n0.657314 0.553154 0.644228 O\n0.389045 0.001518 0.385971 O\n0.744473 0.842815 0.506492 O\n0.244473 0.157185 0.993508 O\n0.255527 0.157185 0.493508 O\n0.755527 0.842815 0.006492 O\n0.891572 0.822222 0.629335 O\n0.391572 0.177778 0.870665 O\n0.108428 0.177778 0.370665 O\n0.608428 0.822222 0.129335 O\n0.495044 0.831649 0.280113 O\n0.995044 0.168351 0.219887 O\n0.504956 0.168351 0.719887 O\n0.004956 0.831649 0.780113 O\n0.799497 0.776173 0.272550 O\n0.299497 0.223827 0.227450 O\n0.200503 0.223827 0.727450 O\n0.700503 0.776173 0.772550 O\n0.693006 0.019097 0.351999 O\n0.193006 0.980903 0.148001 O\n0.306994 0.980903 0.648001 O\n0.806994 0.019097 0.851999 O\n0.681350 0.169356 0.197512 O\n0.181350 0.830644 0.302488 O\n0.318650 0.830644 0.802488 O\n0.818650 0.169356 0.697512 O\n0.842686 0.553154 0.144228 O\n0.342686 0.446846 0.355772 O\n0.157314 0.446846 0.855772 O\n0.889045 0.998482 0.114029 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Rb",
"Ni",
"Mo",
"O"
],
"chemical_system": "Mo-Ni-O-Rb",
"density": 3.963548609737983,
"density_atomic": 0.05904063571864281,
"volume": 1287.2490120563193,
"volume_molar": 10.19999308391328,
"formula_full": "Rb8 Ni8 Mo12 O48",
"formula_reduced": "Rb2Ni2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -560.68663047,
"energy_per_atom": -7.377455664078947,
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"energy_uncorrected": -468.95863047,
"band_gap": 3.3412,
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"updated_at": "2021-11-28T01:36:04.358000Z",
"spacegroup": 14
},
{
"id": "mp-1194911",
"created_at": "2022-09-04T14:43:08.793267Z",
"structure_string": "Ba12 P12 Cl4 O40\n1.0\n5.683138 0.000000 0.000000\n0.000000 14.396612 0.000000\n0.000000 0.000000 14.507186\nBa P Cl O\n12 12 4 40\ndirect\n0.987897 0.670105 0.942172 Ba\n0.012103 0.170105 0.057828 Ba\n0.987897 0.170105 0.557828 Ba\n0.012103 0.670105 0.442172 Ba\n0.997758 0.456929 0.202743 Ba\n0.002242 0.956929 0.797257 Ba\n0.997758 0.956929 0.297257 Ba\n0.002242 0.456929 0.702743 Ba\n0.499157 0.743258 0.182908 Ba\n0.500843 0.243258 0.817092 Ba\n0.499157 0.243258 0.317092 Ba\n0.500843 0.743258 0.682908 Ba\n0.514059 0.310589 0.084767 P\n0.485941 0.810589 0.915233 P\n0.514059 0.810589 0.415233 P\n0.485941 0.310589 0.584767 P\n0.502799 0.518275 0.034364 P\n0.497201 0.018275 0.965636 P\n0.502799 0.018275 0.465636 P\n0.497201 0.518275 0.534364 P\n0.509295 0.538092 0.822892 P\n0.490705 0.038092 0.177108 P\n0.509295 0.038092 0.677108 P\n0.490705 0.538092 0.322892 P\n0.996148 0.808332 0.120955 Cl\n0.003852 0.308332 0.879045 Cl\n0.996148 0.308332 0.379045 Cl\n0.003852 0.808332 0.620955 Cl\n0.517397 0.437166 0.792287 O\n0.482603 0.937166 0.207713 O\n0.517397 0.937166 0.707713 O\n0.482603 0.437166 0.292287 O\n0.246321 0.540040 0.050534 O\n0.753679 0.040040 0.949466 O\n0.246321 0.040040 0.449466 O\n0.753679 0.540040 0.550534 O\n0.517496 0.237928 0.008344 O\n0.482504 0.737928 0.991656 O\n0.517496 0.737928 0.491656 O\n0.482504 0.237928 0.508344 O\n0.706761 0.597029 0.779907 O\n0.293239 0.097029 0.220093 O\n0.706761 0.097029 0.720093 O\n0.293239 0.597029 0.279907 O\n0.281408 0.312770 0.138110 O\n0.718592 0.812770 0.861890 O\n0.281408 0.812770 0.361890 O\n0.718592 0.312770 0.638110 O\n0.264718 0.581779 0.815875 O\n0.735282 0.081779 0.184125 O\n0.264718 0.081779 0.684125 O\n0.735282 0.581779 0.315875 O\n0.729595 0.303212 0.148376 O\n0.270405 0.803212 0.851624 O\n0.729595 0.803212 0.351624 O\n0.270405 0.303212 0.648376 O\n0.590298 0.544674 0.932721 O\n0.409702 0.044674 0.067279 O\n0.590298 0.044674 0.567279 O\n0.409702 0.544674 0.432721 O\n0.544980 0.409048 0.029995 O\n0.455020 0.909048 0.970005 O\n0.544980 0.909048 0.470005 O\n0.455020 0.409048 0.529995 O\n0.680343 0.564235 0.097764 O\n0.319657 0.064235 0.902236 O\n0.680343 0.064235 0.402236 O\n0.319657 0.564235 0.597764 O\n",
"nsites": 68,
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"elements": [
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"P",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O-P",
"density": 3.919151911622161,
"density_atomic": 0.057289790134241035,
"volume": 1186.9479682271985,
"volume_molar": 10.511717263912056,
"formula_full": "Ba12 P12 Cl4 O40",
"formula_reduced": "Ba3P3ClO10",
"formula_anonymous": "AB3C3D10",
"energy": -506.84291844,
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"updated_at": "2021-11-28T01:36:00.953000Z",
"spacegroup": 29
},
{
"id": "mp-1267368",
"created_at": "2022-09-04T14:43:06.182990Z",
"structure_string": "Li12 V12 Si18 O54\n1.0\n10.123664 0.000032 0.000014\n-5.061813 8.767407 0.000031\n0.000015 0.000054 12.462627\nLi V Si O\n12 12 18 54\ndirect\n0.156583 0.999491 0.170617 Li\n0.206867 0.757858 0.013375 Li\n0.242169 0.448988 0.680068 Li\n0.000499 0.157089 0.837299 Li\n0.550942 0.793110 0.346719 Li\n0.164474 0.012322 0.669529 Li\n0.310192 0.267993 0.782116 Li\n0.842886 0.843395 0.503972 Li\n0.847814 0.835553 0.002856 Li\n0.732013 0.042170 0.448802 Li\n0.957801 0.689845 0.115468 Li\n0.987703 0.152138 0.336204 Li\n0.333693 0.847151 0.491357 V\n0.152836 0.486545 0.158044 V\n0.513457 0.666308 0.824719 V\n0.333830 0.326450 0.245533 V\n0.368510 0.334194 0.003002 V\n0.499961 0.161634 0.844165 V\n0.661722 0.500041 0.177505 V\n0.992584 0.666116 0.578846 V\n0.965661 0.631477 0.336327 V\n0.665802 0.034324 0.669654 V\n0.673573 0.007393 0.912198 V\n0.838370 0.338336 0.510823 V\n0.135586 0.951736 0.918521 Si\n0.295002 0.818047 0.769465 Si\n0.185631 0.501101 0.885977 Si\n0.315448 0.814355 0.219295 Si\n0.048267 0.183874 0.585203 Si\n0.181965 0.476967 0.436119 Si\n0.179801 0.019241 0.429982 Si\n0.498910 0.684550 0.552640 Si\n0.523029 0.704997 0.102803 Si\n0.620098 0.493981 0.448292 Si\n0.473586 0.199669 0.578547 Si\n0.816122 0.864386 0.251881 Si\n0.839439 0.820195 0.763316 Si\n0.726088 0.526427 0.911877 Si\n0.506033 0.126116 0.114964 Si\n0.873883 0.379900 0.781623 Si\n0.800340 0.273920 0.245234 Si\n0.980772 0.160565 0.096639 Si\n0.103576 0.832654 0.438354 O\n0.074255 0.885520 0.036741 O\n0.197047 0.840070 0.867864 O\n0.132286 0.692073 0.209392 O\n0.056713 0.531449 0.452136 O\n0.033215 0.377706 0.817447 O\n0.221044 0.810465 0.652270 O\n0.147312 0.549044 0.998232 O\n0.344494 0.966783 0.150768 O\n0.279721 0.652657 0.804578 O\n0.159970 0.357005 0.534535 O\n0.401659 0.852634 0.331564 O\n0.114505 0.188769 0.703427 O\n0.189551 0.410579 0.318928 O\n0.474733 0.943288 0.785474 O\n0.372917 0.720271 0.137898 O\n0.307941 0.440241 0.876099 O\n0.167367 0.270945 0.105021 O\n0.078060 0.063291 0.512398 O\n0.347351 0.627069 0.471242 O\n0.193856 0.097898 0.315337 O\n0.450962 0.598314 0.664906 O\n0.559774 0.867715 0.542744 O\n0.589453 0.778979 0.985620 O\n0.269911 0.127121 0.904374 O\n0.468565 0.525275 0.118812 O\n0.642991 0.802965 0.201217 O\n0.622279 0.655491 0.484113 O\n0.345247 0.071032 0.491349 O\n0.729074 0.896405 0.771677 O\n0.547137 0.444797 0.329690 O\n0.390993 0.166144 0.694467 O\n0.811271 0.925738 0.370111 O\n0.508689 0.366914 0.536186 O\n0.467098 0.264050 0.131029 O\n0.556490 0.381267 0.901559 O\n0.725786 0.654749 0.824671 O\n0.555230 0.102342 0.996361 O\n0.775151 0.609005 0.027798 O\n0.904011 0.806125 0.648665 O\n0.857200 0.730067 0.237690 O\n0.618728 0.175210 0.568217 O\n0.796964 0.532928 0.464359 O\n0.985241 0.921957 0.845703 O\n0.633094 0.141764 0.202867 O\n0.858221 0.491307 0.869516 O\n0.824796 0.443525 0.234895 O\n0.735958 0.203035 0.797696 O\n0.833875 0.224819 0.361142 O\n0.897653 0.452858 0.663016 O\n0.872872 0.142796 0.571042 O\n0.928961 0.274219 0.158000 O\n0.902100 0.095950 0.981993 O\n0.936712 0.014773 0.179072 O\n",
"nsites": 96,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.0985594699933134,
"density_atomic": 0.08678645581054706,
"volume": 1106.1633880932516,
"volume_molar": 6.939032944433406,
"formula_full": "Li12 V12 Si18 O54",
"formula_reduced": "Li2V2(SiO3)3",
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"energy": -764.7081872800001,
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"updated_at": "2021-11-28T01:35:53.424000Z",
"spacegroup": 145
},
{
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