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{
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"results": [
{
"id": "mp-1076595",
"created_at": "2022-09-04T14:44:20.311895Z",
"structure_string": "La28 Sm4 Ti8 V24 O80\n1.0\n0.000602 -0.005059 10.971539\n11.235671 0.005184 -0.000645\n-5.612712 16.167768 -5.492454\nLa Sm Ti V O\n28 4 8 24 80\ndirect\n0.312744 0.057686 0.127973 La\n0.314388 0.062780 0.626519 La\n0.311641 0.560068 0.625249 La\n0.816869 0.060082 0.625192 La\n0.813693 0.558655 0.126568 La\n0.814444 0.561953 0.624447 La\n0.186268 0.437997 0.375887 La\n0.189102 0.439557 0.874263 La\n0.187684 0.938469 0.372229 La\n0.189655 0.943150 0.872145 La\n0.690364 0.440525 0.377162 La\n0.690890 0.937513 0.375289 La\n0.683895 0.943041 0.870194 La\n0.069294 0.317719 0.126675 La\n0.062117 0.321493 0.626599 La\n0.060731 0.815152 0.625483 La\n0.553695 0.317798 0.126913 La\n0.560688 0.321859 0.629001 La\n0.565706 0.821201 0.127493 La\n0.564797 0.813129 0.623787 La\n0.439405 0.186347 0.376047 La\n0.433301 0.184717 0.873010 La\n0.435713 0.680141 0.372107 La\n0.437613 0.678096 0.871866 La\n0.935966 0.181698 0.373658 La\n0.940316 0.181900 0.873514 La\n0.935423 0.682658 0.374423 La\n0.934291 0.675780 0.870479 La\n0.313256 0.562309 0.124306 Sm\n0.817641 0.058341 0.122032 Sm\n0.688151 0.437433 0.874450 Sm\n0.065606 0.816096 0.125133 Sm\n0.998638 0.998011 0.998562 Ti\n0.000887 0.501114 0.001626 Ti\n0.502712 0.001341 0.999975 Ti\n0.500038 0.000518 0.500110 Ti\n0.502886 0.500736 0.001278 Ti\n0.250159 0.750175 0.999909 Ti\n0.750546 0.249549 0.000190 Ti\n0.752319 0.749559 0.000230 Ti\n0.002232 0.000065 0.498877 V\n0.001313 0.499648 0.500117 V\n0.500782 0.500071 0.500659 V\n0.250921 0.250630 0.001018 V\n0.250185 0.249120 0.499378 V\n0.250731 0.750252 0.499784 V\n0.750267 0.249566 0.500379 V\n0.750274 0.750891 0.499801 V\n0.116411 0.135516 0.246244 V\n0.120242 0.137171 0.749028 V\n0.118996 0.637776 0.246770 V\n0.121298 0.641898 0.753627 V\n0.620527 0.133951 0.247181 V\n0.620456 0.144036 0.751365 V\n0.615482 0.636020 0.246419 V\n0.622461 0.640704 0.753813 V\n0.369214 0.364995 0.250177 V\n0.375359 0.362908 0.753064 V\n0.366882 0.857348 0.248374 V\n0.371748 0.862611 0.752139 V\n0.866437 0.359236 0.246200 V\n0.867821 0.361420 0.753319 V\n0.871271 0.861588 0.246319 V\n0.871509 0.862707 0.753578 V\n0.108699 0.105157 0.466110 O\n0.108474 0.105063 0.973181 O\n0.112229 0.612583 0.472701 O\n0.113441 0.612815 0.976830 O\n0.611494 0.109213 0.474681 O\n0.613164 0.111102 0.974182 O\n0.607642 0.607915 0.469679 O\n0.617029 0.611011 0.975788 O\n0.140483 0.399363 0.032491 O\n0.138439 0.390853 0.528813 O\n0.135957 0.886491 0.026767 O\n0.142366 0.889890 0.529780 O\n0.635935 0.385845 0.023864 O\n0.639846 0.389655 0.530309 O\n0.643781 0.891114 0.027521 O\n0.635015 0.893293 0.525025 O\n0.365462 0.108139 0.474426 O\n0.367945 0.108216 0.974233 O\n0.359598 0.610183 0.470166 O\n0.365540 0.616818 0.978389 O\n0.860305 0.108660 0.469388 O\n0.861554 0.110864 0.976138 O\n0.862564 0.607330 0.470915 O\n0.860588 0.610391 0.972749 O\n0.390558 0.399339 0.029749 O\n0.390828 0.393524 0.530250 O\n0.387593 0.886434 0.024355 O\n0.389374 0.887591 0.524535 O\n0.887917 0.387378 0.024996 O\n0.887797 0.390198 0.527425 O\n0.891867 0.886346 0.029340 O\n0.892883 0.894991 0.530527 O\n0.049943 0.099617 0.117984 O\n0.063844 0.112452 0.623510 O\n0.051725 0.605550 0.118558 O\n0.064040 0.606574 0.625965 O\n0.562832 0.095249 0.119071 O\n0.555149 0.101869 0.620901 O\n0.563629 0.603724 0.119134 O\n0.566586 0.607479 0.626927 O\n0.441390 0.391910 0.375572 O\n0.442246 0.407800 0.882242 O\n0.436054 0.897698 0.378429 O\n0.442675 0.896814 0.881413 O\n0.940101 0.390645 0.373505 O\n0.939304 0.401405 0.882616 O\n0.936725 0.889612 0.372923 O\n0.930020 0.897816 0.881822 O\n0.315559 0.263402 0.125500 O\n0.316717 0.269749 0.626552 O\n0.303103 0.768603 0.118833 O\n0.322199 0.769260 0.625142 O\n0.807743 0.265143 0.117831 O\n0.816869 0.268516 0.626468 O\n0.811248 0.769014 0.118768 O\n0.812696 0.771498 0.626871 O\n0.194732 0.228518 0.372238 O\n0.192509 0.232512 0.875333 O\n0.186720 0.731893 0.374364 O\n0.186379 0.729521 0.882631 O\n0.685917 0.229740 0.373993 O\n0.692748 0.231791 0.881815 O\n0.689837 0.729087 0.372250 O\n0.686777 0.733487 0.882366 O\n0.457530 0.029799 0.247568 O\n0.463556 0.035678 0.756621 O\n0.450093 0.528316 0.238959 O\n0.461543 0.533732 0.751688 O\n0.949257 0.033180 0.240939 O\n0.963389 0.032928 0.755025 O\n0.954539 0.530301 0.245537 O\n0.961085 0.529350 0.751900 O\n0.204950 0.465216 0.249227 O\n0.214096 0.471544 0.755763 O\n0.201688 0.962720 0.239737 O\n0.213177 0.971493 0.752284 O\n0.703078 0.462819 0.245570 O\n0.715763 0.477227 0.762848 O\n0.707851 0.963511 0.248695 O\n0.709674 0.969996 0.751208 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ti",
"V",
"O"
],
"chemical_system": "La-O-Sm-Ti-V",
"density": 6.145654827874856,
"density_atomic": 0.07225107816586054,
"volume": 1993.0498430685238,
"volume_molar": 8.335018539343446,
"formula_full": "La28 Sm4 Ti8 V24 O80",
"formula_reduced": "La7SmTi2V6O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1270.56852269,
"energy_per_atom": -8.823392518680556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1174.80852269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.797555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.759000Z",
"spacegroup": 1
},
{
"id": "mp-1219956",
"created_at": "2022-09-04T14:46:23.022308Z",
"structure_string": "Pr4 Al1 Fe33\n1.0\n4.299642 4.872650 0.000000\n-4.299642 4.872650 0.000000\n0.000000 2.169059 12.843352\nPr Al Fe\n4 1 33\ndirect\n0.346704 0.346704 0.671933 Pr\n0.342049 0.342049 0.171631 Pr\n0.658037 0.658037 0.828483 Pr\n0.655929 0.655929 0.329748 Pr\n0.095211 0.095211 0.547653 Al\n0.713807 0.285589 0.500448 Fe\n0.712324 0.287713 0.999897 Fe\n0.288018 0.000410 0.855633 Fe\n0.286007 0.999831 0.357036 Fe\n0.000861 0.713965 0.642616 Fe\n0.000431 0.711730 0.144416 Fe\n0.713965 0.000861 0.642616 Fe\n0.711730 0.000431 0.144416 Fe\n0.000410 0.288018 0.855633 Fe\n0.999831 0.286007 0.357036 Fe\n0.287713 0.712324 0.999897 Fe\n0.285589 0.713807 0.500448 Fe\n0.000241 0.000241 0.750314 Fe\n0.999506 0.999506 0.249910 Fe\n0.000121 0.500076 0.500032 Fe\n0.999440 0.500037 0.000008 Fe\n0.500037 0.999440 0.000008 Fe\n0.500076 0.000121 0.500032 Fe\n0.659288 0.659288 0.576322 Fe\n0.659472 0.659472 0.077099 Fe\n0.658975 0.153804 0.829321 Fe\n0.657874 0.152224 0.329791 Fe\n0.153804 0.658975 0.829321 Fe\n0.152224 0.657874 0.329791 Fe\n0.340312 0.340312 0.923243 Fe\n0.340938 0.340938 0.423083 Fe\n0.342864 0.846018 0.670206 Fe\n0.342128 0.846468 0.170550 Fe\n0.846018 0.342864 0.670206 Fe\n0.846468 0.342128 0.170550 Fe\n0.096474 0.096474 0.048471 Fe\n0.903759 0.903759 0.952108 Fe\n0.901365 0.901365 0.450091 Fe\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Pr",
"density": 7.508860608577371,
"density_atomic": 0.07061186814467062,
"volume": 538.1531603461482,
"volume_molar": 8.528510742219353,
"formula_full": "Pr4 Al1 Fe33",
"formula_reduced": "Pr4AlFe33",
"formula_anonymous": "AB4C33",
"energy": -301.13680802,
"energy_per_atom": -7.924652842631579,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -301.13680802,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:34.979000Z",
"spacegroup": 8
},
{
"id": "mp-1216410",
"created_at": "2022-09-04T14:44:11.580327Z",
"structure_string": "Y4 Fe34 C2\n1.0\n4.283398 -7.450287 0.000000\n4.283398 7.450287 0.000000\n0.000000 0.000000 8.253800\nY Fe C\n4 34 2\ndirect\n0.330803 0.669197 0.500000 Y\n0.666721 0.333279 0.000000 Y\n0.004385 0.995615 0.500000 Y\n0.999273 0.000727 0.000000 Y\n0.949165 0.327631 0.500000 Fe\n0.376413 0.047629 0.500000 Fe\n0.671838 0.620573 0.500000 Fe\n0.952371 0.623587 0.500000 Fe\n0.379427 0.328162 0.500000 Fe\n0.672369 0.050835 0.500000 Fe\n0.043040 0.671570 0.000000 Fe\n0.625483 0.954402 0.000000 Fe\n0.327868 0.371541 0.000000 Fe\n0.045598 0.374517 0.000000 Fe\n0.628459 0.672132 0.000000 Fe\n0.328430 0.956960 0.000000 Fe\n0.665479 0.833093 0.267727 Fe\n0.166907 0.334521 0.267727 Fe\n0.166006 0.833994 0.269806 Fe\n0.334564 0.166273 0.229576 Fe\n0.833727 0.665436 0.229576 Fe\n0.832080 0.167920 0.227678 Fe\n0.334564 0.166273 0.770424 Fe\n0.833727 0.665436 0.770424 Fe\n0.832080 0.167920 0.772322 Fe\n0.665479 0.833093 0.732273 Fe\n0.166907 0.334521 0.732273 Fe\n0.166006 0.833994 0.730194 Fe\n0.332668 0.667332 0.856119 Fe\n0.666896 0.333104 0.644661 Fe\n0.666896 0.333104 0.355339 Fe\n0.332668 0.667332 0.143881 Fe\n0.998071 0.499576 0.247940 Fe\n0.500424 0.001929 0.247940 Fe\n0.501811 0.498189 0.246688 Fe\n0.998071 0.499576 0.752060 Fe\n0.500424 0.001929 0.752060 Fe\n0.501811 0.498189 0.753312 Fe\n0.669966 0.835212 0.500000 C\n0.164788 0.330034 0.500000 C\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Y",
"Fe",
"C"
],
"chemical_system": "C-Fe-Y",
"density": 7.181727072176438,
"density_atomic": 0.07593021366545179,
"volume": 526.7995185189368,
"volume_molar": 7.93115213205316,
"formula_full": "Y4 Fe34 C2",
"formula_reduced": "Y2Fe17C",
"formula_anonymous": "AB2C17",
"energy": -333.70713746,
"energy_per_atom": -8.3426784365,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -333.70713746,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:30.667000Z",
"spacegroup": 38
},
{
"id": "mp-26394",
"created_at": "2022-09-04T14:40:41.744652Z",
"structure_string": "Mn16 P12 O48\n1.0\n6.319502 0.000000 0.000000\n0.000000 9.998644 0.000000\n0.000000 0.000000 15.219651\nMn P O\n16 12 48\ndirect\n0.855087 0.566152 0.381658 Mn\n0.855087 0.566152 0.118342 Mn\n0.833905 0.159917 0.397015 Mn\n0.833905 0.159917 0.102985 Mn\n0.666095 0.659917 0.897015 Mn\n0.666095 0.659917 0.602985 Mn\n0.644913 0.066152 0.881658 Mn\n0.644913 0.066152 0.618342 Mn\n0.355087 0.933848 0.381658 Mn\n0.355087 0.933848 0.118342 Mn\n0.333905 0.340083 0.397015 Mn\n0.333905 0.340083 0.102985 Mn\n0.166095 0.840083 0.897015 Mn\n0.166095 0.840083 0.602985 Mn\n0.144913 0.433848 0.881658 Mn\n0.144913 0.433848 0.618342 Mn\n0.012381 0.402615 0.250000 P\n0.147764 0.135014 0.567196 P\n0.147764 0.135014 0.932804 P\n0.352236 0.635014 0.067196 P\n0.352236 0.635014 0.432804 P\n0.487619 0.902615 0.750000 P\n0.512381 0.097385 0.250000 P\n0.647764 0.364986 0.567196 P\n0.647764 0.364986 0.932804 P\n0.852236 0.864986 0.067196 P\n0.852236 0.864986 0.432804 P\n0.987619 0.597385 0.750000 P\n0.895523 0.789206 0.521133 O\n0.895523 0.789206 0.978867 O\n0.909593 0.354000 0.162351 O\n0.836308 0.467274 0.940179 O\n0.836308 0.467274 0.559821 O\n0.803497 0.759343 0.362918 O\n0.803497 0.759343 0.137082 O\n0.748487 0.627214 0.750000 O\n0.751513 0.127214 0.250000 O\n0.696503 0.259343 0.862918 O\n0.696503 0.259343 0.637082 O\n0.663692 0.967274 0.440179 O\n0.961463 0.040191 0.906788 O\n0.961463 0.040191 0.593212 O\n0.960695 0.555388 0.250000 O\n0.909593 0.354000 0.337649 O\n0.038537 0.959809 0.093212 O\n0.038537 0.959809 0.406788 O\n0.039305 0.444612 0.750000 O\n0.090407 0.646000 0.662351 O\n0.090407 0.646000 0.837649 O\n0.104477 0.210794 0.021133 O\n0.104477 0.210794 0.478867 O\n0.163692 0.532726 0.059821 O\n0.163692 0.532726 0.440179 O\n0.196503 0.240657 0.637082 O\n0.196503 0.240657 0.862918 O\n0.251513 0.372786 0.250000 O\n0.248487 0.872786 0.750000 O\n0.663692 0.967274 0.059821 O\n0.303497 0.740657 0.362918 O\n0.336308 0.032726 0.559821 O\n0.336308 0.032726 0.940179 O\n0.395523 0.710794 0.521133 O\n0.395523 0.710794 0.978867 O\n0.409593 0.146000 0.162351 O\n0.409593 0.146000 0.337649 O\n0.460695 0.944612 0.250000 O\n0.461463 0.459809 0.593212 O\n0.461463 0.459809 0.906788 O\n0.538537 0.540191 0.093212 O\n0.538537 0.540191 0.406788 O\n0.539305 0.055388 0.750000 O\n0.590407 0.854000 0.662351 O\n0.590407 0.854000 0.837649 O\n0.604477 0.289206 0.021133 O\n0.604477 0.289206 0.478867 O\n0.303497 0.740657 0.137082 O\n",
"nsites": 76,
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"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.4856574852371423,
"density_atomic": 0.079028718052951,
"volume": 961.6757284241698,
"volume_molar": 7.620192897428795,
"formula_full": "Mn16 P12 O48",
"formula_reduced": "Mn4(PO4)3",
"formula_anonymous": "A3B4C12",
"energy": -635.37406368,
"energy_per_atom": -8.360185048421052,
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"energy_uncorrected": -575.71006368,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:05.333000Z",
"spacegroup": 62
},
{
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"created_at": "2022-09-04T14:39:13.939501Z",
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"structure_string": "Li15 Mn21 O43\n1.0\n-5.892821 0.000000 0.000000\n-2.785085 -5.194815 0.000000\n-0.398234 -0.389538 29.283188\nLi Mn O\n15 21 43\ndirect\n0.130141 0.119762 0.982832 Li\n0.467132 0.454794 0.819298 Li\n0.159468 0.697702 0.912188 Li\n0.791933 0.788785 0.649496 Li\n0.114079 0.115380 0.483094 Li\n0.191204 0.190032 0.669055 Li\n0.162128 0.180595 0.853678 Li\n0.440891 0.442016 0.321863 Li\n0.507099 0.506992 0.690138 Li\n0.666886 0.666105 0.415610 Li\n0.826521 0.833150 0.146792 Li\n0.845757 0.844164 0.515667 Li\n0.191321 0.185620 0.354569 Li\n0.509252 0.502457 0.185602 Li\n0.837864 0.839213 0.019212 Li\n0.514296 0.518618 0.001281 Mn\n0.658348 0.669834 0.916240 Mn\n0.849653 0.835035 0.836888 Mn\n0.003989 0.999196 0.749992 Mn\n0.687304 0.158073 0.914349 Mn\n0.492043 0.016408 0.746842 Mn\n0.334917 0.333704 0.584619 Mn\n0.022569 0.485387 0.746894 Mn\n0.831105 0.354229 0.581252 Mn\n0.510994 0.513238 0.500392 Mn\n0.354898 0.829703 0.581346 Mn\n0.156479 0.695103 0.413240 Mn\n0.491762 0.017150 0.246756 Mn\n0.838824 0.841911 0.335832 Mn\n0.674078 0.162864 0.415520 Mn\n0.998472 0.996889 0.249748 Mn\n0.163659 0.168509 0.165711 Mn\n0.337907 0.339190 0.082581 Mn\n0.016627 0.491933 0.246911 Mn\n0.836916 0.339661 0.083701 Mn\n0.338445 0.838248 0.084112 Mn\n0.511975 0.483352 0.884008 O\n0.787961 0.356973 0.956431 O\n0.363191 0.786384 0.957517 O\n0.952982 0.543370 0.874617 O\n0.538148 0.975216 0.876028 O\n0.831192 0.824626 0.716956 O\n0.117515 0.679460 0.789802 O\n0.799152 0.850516 0.951093 O\n0.689371 0.108403 0.789518 O\n0.995613 0.994441 0.872185 O\n0.317033 0.862357 0.715970 O\n0.864567 0.313236 0.715999 O\n0.164203 0.163929 0.550399 O\n0.464104 0.016344 0.619818 O\n0.167908 0.163682 0.784479 O\n0.017792 0.463453 0.619543 O\n0.333897 0.335651 0.710118 O\n0.644664 0.212169 0.545794 O\n0.213316 0.644675 0.545580 O\n0.480107 0.489828 0.385142 O\n0.776610 0.333178 0.460227 O\n0.504675 0.502801 0.617808 O\n0.330411 0.780732 0.459163 O\n0.666297 0.666969 0.537597 O\n0.001999 0.547591 0.374611 O\n0.808136 0.809466 0.215684 O\n0.547319 0.999868 0.373765 O\n0.117913 0.683039 0.287847 O\n0.851055 0.839030 0.449230 O\n0.024983 0.994628 0.378132 O\n0.683308 0.119612 0.287787 O\n0.308036 0.875206 0.209872 O\n0.013692 0.023378 0.122229 O\n0.876239 0.306992 0.210111 O\n0.150472 0.205950 0.047292 O\n0.184469 0.183245 0.284799 O\n0.453172 0.022489 0.123839 O\n0.012960 0.459671 0.124635 O\n0.318506 0.321543 0.201497 O\n0.665438 0.213154 0.042138 O\n0.214933 0.659956 0.043232 O\n0.524236 0.467451 0.118516 O\n0.672089 0.660932 0.051113 O\n",
"nsites": 79,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.6043998234883343,
"density_atomic": 0.08812830159829661,
"volume": 896.420316371182,
"volume_molar": 6.833378892798722,
"formula_full": "Li15 Mn21 O43",
"formula_reduced": "Li15Mn21O43",
"formula_anonymous": "A15B21C43",
"energy": -591.43468662,
"energy_per_atom": -7.486515020506329,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -526.86568662,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 75.9999309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.725000Z",
"spacegroup": 1
},
{
"id": "mp-1247696",
"created_at": "2022-09-04T14:47:10.943621Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O88\n1.0\n11.004856 -0.025899 -0.104062\n-0.035701 15.737155 0.007808\n-0.102316 0.005687 10.952611\nSr Ca Ti Mn O\n4 28 12 20 88\ndirect\n0.989060 0.118800 0.510585 Sr\n0.502164 0.390197 0.998906 Sr\n0.243817 0.392530 0.252072 Sr\n0.226222 0.118241 0.231614 Sr\n0.987005 0.114400 0.011280 Ca\n0.008755 0.626058 0.504091 Ca\n0.003467 0.625998 0.989118 Ca\n0.546693 0.124974 0.482735 Ca\n0.548671 0.124020 0.982322 Ca\n0.524712 0.624818 0.501704 Ca\n0.530157 0.624817 0.999817 Ca\n0.493353 0.394688 0.507729 Ca\n0.502434 0.855091 0.997489 Ca\n0.497925 0.854448 0.497437 Ca\n0.966703 0.391320 0.997290 Ca\n0.961378 0.389536 0.503364 Ca\n0.966300 0.864661 0.007005 Ca\n0.965449 0.865678 0.509767 Ca\n0.235616 0.399268 0.741768 Ca\n0.232010 0.857375 0.259259 Ca\n0.228581 0.861463 0.753946 Ca\n0.736063 0.395273 0.254095 Ca\n0.731017 0.392455 0.752437 Ca\n0.728696 0.859081 0.246768 Ca\n0.729372 0.859356 0.746619 Ca\n0.226853 0.113061 0.739309 Ca\n0.276478 0.628884 0.269977 Ca\n0.269720 0.628599 0.751293 Ca\n0.771393 0.117773 0.247579 Ca\n0.777770 0.122942 0.755073 Ca\n0.756779 0.623869 0.251409 Ca\n0.768123 0.624314 0.755468 Ca\n0.986108 0.985533 0.261211 Ti\n0.986605 0.989666 0.760029 Ti\n0.999781 0.503741 0.251161 Ti\n0.232537 0.983863 0.011253 Ti\n0.231867 0.989834 0.515961 Ti\n0.248691 0.516961 0.007907 Ti\n0.266197 0.238129 0.934612 Ti\n0.268602 0.234928 0.455256 Ti\n0.251904 0.746786 0.005328 Ti\n0.977214 0.257331 0.267916 Ti\n0.995448 0.257989 0.771097 Ti\n0.999862 0.743012 0.250619 Ti\n0.001425 0.503149 0.748414 Mn\n0.505991 0.988977 0.229985 Mn\n0.506792 0.988575 0.733813 Mn\n0.499072 0.505688 0.253536 Mn\n0.495724 0.506507 0.750300 Mn\n0.247029 0.511888 0.505157 Mn\n0.744169 0.995490 0.991456 Mn\n0.739129 0.995210 0.492140 Mn\n0.750841 0.503445 0.000957 Mn\n0.747049 0.504094 0.504288 Mn\n0.250078 0.750344 0.506948 Mn\n0.751484 0.252137 0.002739 Mn\n0.742307 0.253327 0.505091 Mn\n0.751921 0.747064 0.998582 Mn\n0.749989 0.746435 0.500642 Mn\n0.001260 0.748130 0.749899 Mn\n0.518261 0.257829 0.255849 Mn\n0.514860 0.255998 0.748957 Mn\n0.499861 0.746392 0.254107 Mn\n0.499673 0.745741 0.753083 Mn\n0.110163 0.777891 0.110492 O\n0.108390 0.777630 0.607105 O\n0.566948 0.248851 0.094919 O\n0.579101 0.258598 0.580751 O\n0.611059 0.761743 0.113016 O\n0.612764 0.761817 0.609956 O\n0.396335 0.195553 0.361368 O\n0.397159 0.185291 0.857272 O\n0.396173 0.728891 0.402437 O\n0.391211 0.727419 0.907598 O\n0.899488 0.243575 0.407899 O\n0.929702 0.240538 0.917276 O\n0.897365 0.730280 0.389515 O\n0.895618 0.733598 0.892767 O\n0.155743 0.249281 0.331588 O\n0.177896 0.253778 0.789987 O\n0.148658 0.737247 0.354711 O\n0.148117 0.734038 0.859493 O\n0.653765 0.219949 0.341987 O\n0.662242 0.227496 0.851149 O\n0.644231 0.726504 0.357133 O\n0.645163 0.725994 0.861118 O\n0.355956 0.766914 0.149996 O\n0.352669 0.769894 0.647955 O\n0.854877 0.276859 0.153140 O\n0.875795 0.271000 0.652869 O\n0.862328 0.770771 0.142487 O\n0.861259 0.771228 0.642437 O\n0.360529 0.493350 0.139669 O\n0.350559 0.494760 0.644046 O\n0.359512 0.017942 0.120092 O\n0.351733 0.012857 0.641058 O\n0.864526 0.482346 0.138512 O\n0.859987 0.479110 0.642455 O\n0.859203 0.976929 0.145517 O\n0.857819 0.979784 0.647410 O\n0.144842 0.016413 0.369635 O\n0.157914 0.013584 0.866077 O\n0.143668 0.519126 0.355998 O\n0.145756 0.518803 0.857640 O\n0.632523 0.029770 0.346209 O\n0.638905 0.028925 0.844760 O\n0.641000 0.521380 0.362026 O\n0.640892 0.519947 0.862729 O\n0.386070 0.516026 0.400307 O\n0.382922 0.519638 0.899738 O\n0.884842 0.012667 0.389840 O\n0.891742 0.013558 0.895164 O\n0.894249 0.515980 0.385776 O\n0.895929 0.516031 0.888442 O\n0.112271 0.474871 0.103741 O\n0.105794 0.477191 0.602637 O\n0.107978 0.978306 0.117016 O\n0.106131 0.974212 0.615780 O\n0.618788 0.492082 0.119873 O\n0.610894 0.490293 0.613102 O\n0.600291 0.985050 0.079374 O\n0.593753 0.984954 0.578763 O\n0.010033 0.376902 0.283461 O\n0.018747 0.376858 0.788148 O\n0.008543 0.874543 0.296454 O\n0.012442 0.877955 0.798165 O\n0.494877 0.379659 0.280895 O\n0.491726 0.381652 0.768976 O\n0.506813 0.868364 0.284030 O\n0.507025 0.867406 0.786078 O\n0.487774 0.626385 0.215006 O\n0.485359 0.626799 0.714350 O\n0.994261 0.135019 0.224155 O\n0.006049 0.126320 0.735218 O\n0.996266 0.625722 0.209872 O\n0.992619 0.622899 0.715842 O\n0.194036 0.156336 0.022724 O\n0.219186 0.141575 0.539079 O\n0.226053 0.628816 0.048945 O\n0.227167 0.633645 0.538729 O\n0.758195 0.125677 0.036046 O\n0.749583 0.129819 0.541916 O\n0.756036 0.624733 0.037027 O\n0.752457 0.624539 0.539290 O\n0.292872 0.335359 0.528028 O\n0.284198 0.338644 0.009132 O\n0.280650 0.884634 0.467805 O\n0.277175 0.877353 0.969160 O\n0.746855 0.377531 0.468140 O\n0.749059 0.377334 0.965443 O\n0.749645 0.869025 0.461739 O\n0.749098 0.871519 0.960477 O\n",
"nsites": 152,
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"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.986881316198153,
"density_atomic": 0.08014125231484685,
"volume": 1896.6511703965562,
"volume_molar": 7.514408105754478,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O88",
"formula_reduced": "SrCa7Ti3Mn5O22",
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"energy": -1219.09921944,
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"updated_at": "2021-11-28T01:37:57.080000Z",
"spacegroup": 1
},
{
"id": "mp-626070",
"created_at": "2022-09-04T14:43:16.031622Z",
"structure_string": "Fe16 H16 O32\n1.0\n11.005103 0.509994 -0.379632\n0.266643 5.944341 -0.230384\n0.247823 -0.391753 10.962631\nFe H O\n16 16 32\ndirect\n0.357572 0.048400 0.088524 Fe\n0.144668 0.983399 0.649108 Fe\n0.859636 0.285265 0.579234 Fe\n0.694832 0.252267 0.103224 Fe\n0.675328 0.970884 0.831892 Fe\n0.864951 0.983699 0.299581 Fe\n0.173436 0.219117 0.387168 Fe\n0.346272 0.223053 0.814290 Fe\n0.336296 0.510454 0.097474 Fe\n0.152136 0.504219 0.656258 Fe\n0.844605 0.827002 0.589898 Fe\n0.702415 0.745377 0.122614 Fe\n0.679786 0.472552 0.828346 Fe\n0.880689 0.506731 0.299945 Fe\n0.178388 0.711742 0.366699 Fe\n0.390420 0.721886 0.806412 Fe\n0.019946 0.989875 0.450057 H\n0.362190 0.951665 0.592338 H\n0.530210 0.248667 0.922287 H\n0.943941 0.237764 0.105529 H\n0.683642 0.145116 0.641772 H\n0.634404 0.972959 0.330637 H\n0.192467 0.333166 0.205045 H\n0.499802 0.234897 0.230250 H\n0.101559 0.235467 0.850663 H\n0.383675 0.436612 0.598282 H\n0.807643 0.654327 0.750338 H\n0.998043 0.533121 0.507328 H\n0.641760 0.483646 0.319675 H\n0.207672 0.859424 0.180118 H\n0.499876 0.728486 0.043536 H\n0.113502 0.787650 0.857501 H\n0.272047 0.960046 0.365955 O\n0.048780 0.979860 0.363728 O\n0.329203 0.956985 0.674730 O\n0.331975 0.975073 0.920033 O\n0.768248 0.206017 0.848602 O\n0.534010 0.197266 0.835058 O\n0.880159 0.241638 0.166210 O\n0.843861 0.277030 0.405213 O\n0.689495 0.979817 0.652230 O\n0.973353 0.028808 0.618778 O\n0.675465 0.006040 0.257082 O\n0.672098 0.975019 0.007070 O\n0.217579 0.258070 0.125238 O\n0.475800 0.270216 0.146916 O\n0.151585 0.239466 0.778663 O\n0.163114 0.219135 0.552673 O\n0.271860 0.441213 0.374918 O\n0.056168 0.476392 0.351852 O\n0.345783 0.463145 0.678337 O\n0.343210 0.499136 0.922982 O\n0.811710 0.751703 0.827653 O\n0.564193 0.729700 0.811708 O\n0.873138 0.716071 0.176684 O\n0.837702 0.753920 0.417741 O\n0.726578 0.445669 0.660536 O\n0.971979 0.540109 0.595144 O\n0.685142 0.495859 0.244977 O\n0.658047 0.502763 0.001883 O\n0.199076 0.699184 0.186540 O\n0.451183 0.762973 0.118733 O\n0.144364 0.761878 0.774776 O\n0.165722 0.736946 0.535377 O\n",
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],
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"formula_full": "Fe16 H16 O32",
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"updated_at": "2021-11-28T01:36:15.675000Z",
"spacegroup": 1
}
]
}