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{
"id": "mp-560036",
"created_at": "2022-09-04T14:48:20.244898Z",
"structure_string": "Li8 Ca12 Be12 Si12 O48 F8\n1.0\n-6.500545 6.500545 6.500545\n6.500545 -6.500545 6.500545\n6.500545 6.500545 -6.500545\nLi Ca Be Si O F\n8 12 12 12 48 8\ndirect\n0.000000 0.039443 0.500000 Li\n0.500000 0.000000 0.039443 Li\n0.039443 0.500000 0.000000 Li\n0.542867 0.500000 0.000000 Li\n0.500000 0.000000 0.542867 Li\n0.957133 0.957133 0.957133 Li\n0.460557 0.460557 0.460557 Li\n0.000000 0.542867 0.500000 Li\n0.163982 0.413982 0.750000 Ca\n0.844144 0.750000 0.594144 Ca\n0.905856 0.655856 0.250000 Ca\n0.594144 0.844144 0.750000 Ca\n0.413982 0.750000 0.163982 Ca\n0.336018 0.086018 0.250000 Ca\n0.750000 0.594144 0.844144 Ca\n0.250000 0.905856 0.655856 Ca\n0.250000 0.336018 0.086018 Ca\n0.750000 0.163982 0.413982 Ca\n0.655856 0.250000 0.905856 Ca\n0.086018 0.250000 0.336018 Ca\n0.464741 0.701127 0.424420 Be\n0.798873 0.263614 0.723294 Be\n0.040320 0.075580 0.776706 Be\n0.075580 0.776706 0.040320 Be\n0.424420 0.464741 0.701127 Be\n0.459680 0.236386 0.035259 Be\n0.701127 0.424420 0.464741 Be\n0.035259 0.459680 0.236386 Be\n0.263614 0.723294 0.798873 Be\n0.776706 0.040320 0.075580 Be\n0.723294 0.798873 0.263614 Be\n0.236386 0.035259 0.459680 Be\n0.956063 0.531600 0.735411 Si\n0.924463 0.203811 0.968400 Si\n0.968400 0.924463 0.203811 Si\n0.575537 0.543937 0.279348 Si\n0.543937 0.279348 0.575537 Si\n0.296189 0.220652 0.764589 Si\n0.531600 0.735411 0.956063 Si\n0.735411 0.956063 0.531600 Si\n0.220652 0.764589 0.296189 Si\n0.203811 0.968400 0.924463 Si\n0.764589 0.296189 0.220652 Si\n0.279348 0.575537 0.543937 Si\n0.638658 0.824073 0.548921 O\n0.675927 0.314585 0.724847 O\n0.360163 0.685536 0.910034 O\n0.314585 0.724847 0.675927 O\n0.775153 0.089737 0.951079 O\n0.861342 0.410263 0.185415 O\n0.910034 0.360163 0.685536 O\n0.903954 0.992197 0.612877 O\n0.992197 0.612877 0.903954 O\n0.049871 0.325373 0.139837 O\n0.380558 0.384796 0.790048 O\n0.174627 0.224498 0.814464 O\n0.548921 0.638658 0.824073 O\n0.275502 0.450129 0.589966 O\n0.685536 0.910034 0.360163 O\n0.115204 0.495762 0.405252 O\n0.495762 0.405252 0.115204 O\n0.612877 0.903954 0.992197 O\n0.088242 0.596046 0.208923 O\n0.325373 0.139837 0.049871 O\n0.909490 0.004238 0.119442 O\n0.951079 0.775153 0.089737 O\n0.411758 0.620680 0.507803 O\n0.790048 0.380558 0.384796 O\n0.384796 0.790048 0.380558 O\n0.094748 0.590510 0.709952 O\n0.208923 0.088242 0.596046 O\n0.410263 0.185415 0.861342 O\n0.450129 0.589966 0.275502 O\n0.709952 0.094748 0.590510 O\n0.185415 0.861342 0.410263 O\n0.620680 0.507803 0.411758 O\n0.879320 0.291077 0.887123 O\n0.596046 0.208923 0.088242 O\n0.089737 0.951079 0.775153 O\n0.405252 0.115204 0.495762 O\n0.507803 0.411758 0.620680 O\n0.119442 0.909490 0.004238 O\n0.224498 0.814464 0.174627 O\n0.589966 0.275502 0.450129 O\n0.291077 0.887123 0.879320 O\n0.139837 0.049871 0.325373 O\n0.590510 0.709952 0.094748 O\n0.724847 0.675927 0.314585 O\n0.824073 0.548921 0.638658 O\n0.814464 0.174627 0.224498 O\n0.004238 0.119442 0.909490 O\n0.887123 0.879320 0.291077 O\n0.000000 0.210031 0.500000 F\n0.710044 0.500000 0.000000 F\n0.500000 0.000000 0.710044 F\n0.000000 0.710044 0.500000 F\n0.210031 0.500000 0.000000 F\n0.500000 0.000000 0.210031 F\n0.289969 0.289969 0.289969 F\n0.789956 0.789956 0.789956 F\n",
"nsites": 100,
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"elements": [
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"Ca",
"Be",
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"F"
],
"chemical_system": "Be-Ca-F-Li-O-Si",
"density": 2.8738079155762253,
"density_atomic": 0.091010332609343,
"volume": 1098.7763381685975,
"volume_molar": 6.616985772208654,
"formula_full": "Li8 Ca12 Be12 Si12 O48 F8",
"formula_reduced": "Li2Ca3Be3Si3(O6F)2",
"formula_anonymous": "A2B2C3D3E3F12",
"energy": -736.94982926,
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"updated_at": "2021-11-28T01:38:52.242000Z",
"spacegroup": 199
},
{
"id": "mp-1203992",
"created_at": "2022-09-04T14:48:20.318646Z",
"structure_string": "Tb4 H8 C8 S4 N4 O36\n1.0\n8.726311 0.000000 0.000000\n0.000000 6.642055 0.000000\n0.000000 6.125172 14.219066\nTb H C S N O\n4 8 8 4 4 36\ndirect\n0.734597 0.331214 0.416748 Tb\n0.765403 0.331214 0.916748 Tb\n0.265403 0.668786 0.583252 Tb\n0.234597 0.668786 0.083252 Tb\n0.894771 0.195667 0.596504 H\n0.605229 0.195667 0.096504 H\n0.105229 0.804333 0.403496 H\n0.394771 0.804333 0.903496 H\n0.037334 0.248889 0.531123 H\n0.462666 0.248889 0.031123 H\n0.962666 0.751111 0.468877 H\n0.537334 0.751111 0.968877 H\n0.025138 0.613790 0.272973 C\n0.474862 0.613790 0.772973 C\n0.974862 0.386210 0.727027 C\n0.525138 0.386210 0.227027 C\n0.020049 0.338724 0.263974 C\n0.479951 0.338724 0.763974 C\n0.979951 0.661276 0.736026 C\n0.520049 0.661276 0.236026 C\n0.334073 0.267691 0.472928 S\n0.165927 0.267691 0.972928 S\n0.665927 0.732309 0.527072 S\n0.834073 0.732309 0.027072 S\n0.829851 0.051553 0.181183 N\n0.670149 0.051553 0.681183 N\n0.170149 0.948447 0.818817 N\n0.329851 0.948447 0.318817 N\n0.504380 0.276731 0.483316 O\n0.995620 0.276731 0.983316 O\n0.495620 0.723269 0.516684 O\n0.004380 0.723269 0.016684 O\n0.259404 0.414895 0.513257 O\n0.240596 0.414895 0.013257 O\n0.740596 0.585105 0.486743 O\n0.759404 0.585105 0.986743 O\n0.291398 0.335518 0.374159 O\n0.208602 0.335518 0.874159 O\n0.708602 0.664482 0.625841 O\n0.791398 0.664482 0.125841 O\n0.280058 0.041156 0.530888 O\n0.219942 0.041156 0.030888 O\n0.719942 0.958844 0.469112 O\n0.780058 0.958844 0.969112 O\n0.939302 0.610852 0.336446 O\n0.560698 0.610852 0.836446 O\n0.060698 0.389148 0.663554 O\n0.439302 0.389148 0.163554 O\n0.932960 0.218799 0.324159 O\n0.567040 0.218799 0.824159 O\n0.067040 0.781201 0.675841 O\n0.432960 0.781201 0.175841 O\n0.104700 0.343474 0.200103 O\n0.395300 0.343474 0.700103 O\n0.895300 0.656526 0.799897 O\n0.604700 0.656526 0.299897 O\n0.114090 0.735382 0.214765 O\n0.385910 0.735382 0.714765 O\n0.885910 0.264618 0.785235 O\n0.614090 0.264618 0.285235 O\n0.928182 0.210686 0.534178 O\n0.571818 0.210686 0.034178 O\n0.071818 0.789314 0.465822 O\n0.428182 0.789314 0.965822 O\n",
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"elements": [
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],
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"density": 3.022523144952071,
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"formula_full": "Tb4 H8 C8 S4 N4 O36",
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"energy": -445.39352874,
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"updated_at": "2021-11-28T01:38:43.216000Z",
"spacegroup": 14
},
{
"id": "mp-1200671",
"created_at": "2022-09-04T14:43:05.823112Z",
"structure_string": "V2 H20 C4 S4 O24 F12\n1.0\n9.918221 0.000000 0.000000\n0.000000 7.992815 0.000000\n-2.043667 0.000000 10.324821\nV H C S O F\n2 20 4 4 24 12\ndirect\n0.182371 0.250000 0.049306 V\n0.817629 0.750000 0.950694 V\n0.206760 0.540398 0.183439 H\n0.793240 0.040398 0.816561 H\n0.793240 0.459602 0.816561 H\n0.206760 0.959602 0.183439 H\n0.083935 0.430240 0.222910 H\n0.916065 0.930240 0.777090 H\n0.916065 0.569760 0.777090 H\n0.083935 0.069760 0.222910 H\n0.186867 0.485498 0.868127 H\n0.813133 0.985498 0.131873 H\n0.813133 0.514502 0.131873 H\n0.186867 0.014502 0.868127 H\n0.342768 0.426096 0.917787 H\n0.657232 0.926096 0.082213 H\n0.657232 0.573904 0.082213 H\n0.342768 0.073904 0.917787 H\n0.458759 0.150293 0.163203 H\n0.541241 0.650293 0.836797 H\n0.541241 0.849707 0.836797 H\n0.458759 0.349707 0.163203 H\n0.546856 0.750000 0.360540 C\n0.453144 0.250000 0.639460 C\n0.116348 0.750000 0.523637 C\n0.883652 0.250000 0.476363 C\n0.454520 0.750000 0.188535 S\n0.545480 0.250000 0.811465 S\n0.145848 0.750000 0.705672 S\n0.854152 0.250000 0.294328 S\n0.024897 0.250000 0.968405 O\n0.975103 0.750000 0.031595 O\n0.171319 0.426090 0.190242 O\n0.828681 0.926090 0.809758 O\n0.828681 0.573910 0.809758 O\n0.171319 0.073910 0.190242 O\n0.251470 0.437556 0.942770 O\n0.748530 0.937556 0.057230 O\n0.748530 0.562444 0.057230 O\n0.251470 0.062444 0.942770 O\n0.402554 0.250000 0.138558 O\n0.597446 0.750000 0.861442 O\n0.502524 0.904433 0.136148 O\n0.497476 0.404433 0.863852 O\n0.497476 0.095567 0.863852 O\n0.502524 0.595567 0.136148 O\n0.308481 0.750000 0.194691 O\n0.691519 0.250000 0.805309 O\n0.077255 0.904153 0.738150 O\n0.922745 0.404153 0.261850 O\n0.922745 0.095847 0.261850 O\n0.077255 0.595847 0.738150 O\n0.293581 0.750000 0.746223 O\n0.706419 0.250000 0.253777 O\n0.512986 0.886983 0.421762 F\n0.487014 0.386983 0.578238 F\n0.487014 0.113017 0.578238 F\n0.512986 0.613017 0.421762 F\n0.684395 0.750000 0.365562 F\n0.315605 0.250000 0.634438 F\n0.175146 0.887361 0.482602 F\n0.824854 0.387361 0.517398 F\n0.824854 0.112639 0.517398 F\n0.175146 0.612639 0.482602 F\n0.981083 0.750000 0.470455 F\n0.018917 0.250000 0.529545 F\n",
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"formula_full": "V2 H20 C4 S4 O24 F12",
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{
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"structure_string": "Rb1 La1 Ti1 Nb1 O6 F1\n1.0\n3.872434 0.000000 0.000000\n0.000000 3.915958 0.000000\n0.000000 0.000000 11.289405\nRb La Ti Nb O F\n1 1 1 1 6 1\ndirect\n0.500000 0.500000 0.502072 Rb\n0.500000 0.500000 0.000254 La\n0.000000 0.000000 0.794030 Ti\n0.000000 0.000000 0.205124 Nb\n0.000000 0.000000 0.643127 O\n0.000000 0.000000 0.365400 O\n0.500000 0.000000 0.834063 O\n0.500000 0.000000 0.164655 O\n0.000000 0.500000 0.163319 O\n0.000000 0.000000 0.997676 O\n0.000000 0.500000 0.830279 F\n",
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"formula_full": "Rb1 La1 Ti1 Nb1 O6 F1",
"formula_reduced": "RbLaTiNbO6F",
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},
{
"id": "mp-1202315",
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"nsites": 136,
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"elements": [
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],
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"formula_full": "Ti2 Si14 H84 C28 Cl4 O4",
"formula_reduced": "TiSi7H42C14(ClO)2",
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},
{
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"structure_string": "Li12 Mn2 Co2 P4 C4 O28\n1.0\n0.458638 4.990775 6.515387\n-0.464581 -4.992865 6.517216\n8.546328 0.113711 -0.003843\nLi Mn Co P C O\n12 2 2 4 4 28\ndirect\n0.521155 0.730487 0.102185 Li\n0.019604 0.228919 0.102461 Li\n0.479277 0.270845 0.894765 Li\n0.979391 0.770467 0.895431 Li\n0.141537 0.875126 0.271548 Li\n0.641989 0.378075 0.270633 Li\n0.371303 0.108832 0.270818 Li\n0.876072 0.608051 0.271399 Li\n0.627607 0.892873 0.727009 Li\n0.126141 0.393016 0.729224 Li\n0.857015 0.122395 0.727004 Li\n0.357273 0.624100 0.730171 Li\n0.234691 0.015416 0.659926 Mn\n0.734917 0.515012 0.659650 Mn\n0.272275 0.479470 0.336089 Co\n0.768843 0.981266 0.331839 Co\n0.490385 0.760422 0.408131 P\n0.989872 0.259428 0.408621 P\n0.507614 0.242272 0.587288 P\n0.007054 0.742780 0.588222 P\n0.715947 0.034092 0.040982 C\n0.216205 0.533430 0.042473 C\n0.286261 0.963320 0.963925 C\n0.786682 0.463782 0.963926 C\n0.840384 0.909569 0.068004 O\n0.341227 0.408893 0.068097 O\n0.319763 0.929209 0.106620 O\n0.820594 0.430106 0.106626 O\n0.625671 0.124451 0.163597 O\n0.125247 0.622857 0.165366 O\n0.458153 0.292326 0.422615 O\n0.956101 0.794298 0.424525 O\n0.333118 0.916607 0.422799 O\n0.833569 0.416706 0.422760 O\n0.664469 0.085270 0.566929 O\n0.163507 0.585130 0.567070 O\n0.535165 0.716506 0.575596 O\n0.032553 0.214371 0.576304 O\n0.379175 0.869888 0.844371 O\n0.880219 0.370989 0.844416 O\n0.679892 0.070140 0.899283 O\n0.179880 0.570448 0.900955 O\n0.162915 0.087968 0.935882 O\n0.662112 0.587218 0.935804 O\n0.452217 0.611208 0.307825 O\n0.951091 0.111839 0.306270 O\n0.638212 0.799046 0.306409 O\n0.139728 0.297306 0.309749 O\n0.546150 0.388308 0.691427 O\n0.046751 0.887671 0.693079 O\n0.361433 0.203996 0.691205 O\n0.861598 0.703797 0.692696 O\n",
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"formula_full": "Li12 Mn2 Co2 P4 C4 O28",
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{
"id": "mp-770417",
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"structure_string": "Li4 Mn2 V1 Ni3 P6 O24\n1.0\n8.472325 -0.156300 -0.115092\n4.339990 -7.680931 -0.010264\n4.344382 -2.579748 -7.214112\nLi Mn V Ni P O\n4 2 1 3 6 24\ndirect\n0.251932 0.848495 0.647666 Li\n0.785723 0.148768 0.353533 Li\n0.787264 0.711124 0.146784 Li\n0.787847 0.354728 0.710324 Li\n0.016565 0.997559 0.002175 Mn\n0.493348 0.495323 0.499789 Mn\n0.552106 0.152382 0.148105 V\n0.064664 0.643353 0.647841 Ni\n0.438333 0.851586 0.853738 Ni\n0.941773 0.353224 0.350223 Ni\n0.241632 0.254492 0.549852 P\n0.243072 0.954784 0.251507 P\n0.242749 0.551436 0.953868 P\n0.745915 0.456078 0.043060 P\n0.757102 0.041972 0.752735 P\n0.736527 0.755981 0.456936 P\n0.052710 0.107225 0.312674 O\n0.053002 0.524315 0.105351 O\n0.050709 0.322572 0.520640 O\n0.231519 0.085514 0.731123 O\n0.423240 0.190131 0.382053 O\n0.274829 0.405716 0.557356 O\n0.236847 0.928164 0.096012 O\n0.278289 0.773185 0.416520 O\n0.562384 0.606252 0.009995 O\n0.278036 0.561828 0.758400 O\n0.756535 0.253002 0.079149 O\n0.584715 0.992964 0.811237 O\n0.424532 0.011953 0.180478 O\n0.228664 0.744834 0.927570 O\n0.730502 0.431711 0.240378 O\n0.424789 0.387434 0.003450 O\n0.735307 0.237623 0.594081 O\n0.757516 0.082237 0.911529 O\n0.731738 0.596456 0.426951 O\n0.540942 0.814203 0.604873 O\n0.753332 0.914595 0.255613 O\n0.913345 0.710802 0.493903 O\n0.934344 0.476977 0.887552 O\n0.955622 0.892021 0.701976 O\n",
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"formula_full": "Li4 Mn2 V1 Ni3 P6 O24",
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{
"id": "mp-1227867",
"created_at": "2022-09-04T14:48:25.142730Z",
"structure_string": "Ca4 Mn2 Fe2 Si8 H10 O30\n1.0\n6.647237 0.000000 0.000000\n1.978273 9.871853 0.000000\n2.908662 3.796398 9.476879\nCa Mn Fe Si H O\n4 2 2 8 10 30\ndirect\n0.410236 0.196474 0.467772 Ca\n0.589764 0.803526 0.532228 Ca\n0.356965 0.618128 0.360916 Ca\n0.643035 0.381872 0.639084 Ca\n0.277584 0.008928 0.292819 Mn\n0.722416 0.991072 0.707181 Mn\n0.877292 0.123715 0.896378 Fe\n0.122708 0.876285 0.103622 Fe\n0.347151 0.185550 0.923290 Si\n0.652849 0.814450 0.076710 Si\n0.138500 0.407902 0.691362 Si\n0.861500 0.592098 0.308638 Si\n0.210194 0.896974 0.778634 Si\n0.789806 0.103026 0.221366 Si\n0.084464 0.754508 0.607663 Si\n0.915536 0.245492 0.392337 Si\n0.566719 0.425794 0.191047 H\n0.433281 0.574206 0.808953 H\n0.335130 0.450799 0.180870 H\n0.664870 0.549201 0.819130 H\n0.509142 0.204160 0.070898 H\n0.490858 0.795840 0.929102 H\n0.198981 0.458997 0.987389 H\n0.801019 0.541003 0.012611 H\n0.214213 0.618123 0.987538 H\n0.785787 0.381877 0.012462 H\n0.272207 0.795583 0.464936 O\n0.727793 0.204417 0.535064 O\n0.317195 0.392691 0.556461 O\n0.682805 0.607309 0.443539 O\n0.357953 0.190418 0.075419 O\n0.642047 0.809582 0.924581 O\n0.937117 0.315682 0.741180 O\n0.062883 0.684318 0.258820 O\n0.425257 0.427790 0.250761 O\n0.574743 0.572210 0.749239 O\n0.002532 0.988330 0.231456 O\n0.997468 0.011670 0.768544 O\n0.268479 0.354546 0.821865 O\n0.731521 0.645454 0.178135 O\n0.420713 0.971114 0.667748 O\n0.579287 0.028886 0.332252 O\n0.053457 0.580418 0.653894 O\n0.946543 0.419582 0.346106 O\n0.180855 0.762677 0.732406 O\n0.819145 0.237323 0.267594 O\n0.588377 0.149355 0.843040 O\n0.411623 0.850645 0.156960 O\n0.861557 0.849795 0.594978 O\n0.138443 0.150205 0.405022 O\n0.172501 0.081609 0.944615 O\n0.827499 0.918391 0.055385 O\n0.245185 0.806840 0.941900 O\n0.754815 0.193160 0.058100 O\n0.261210 0.512419 0.023756 O\n0.738790 0.487581 0.976244 O\n",
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"elements": [
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"volume": 621.8779792854368,
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"formula_full": "Ca4 Mn2 Fe2 Si8 H10 O30",
"formula_reduced": "Ca2MnFeSi4(HO3)5",
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"energy": -412.79043207,
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"updated_at": "2021-11-28T01:39:03.637000Z",
"spacegroup": 2
},
{
"id": "mp-1195048",
"created_at": "2022-09-04T14:48:29.138613Z",
"structure_string": "Na2 Ca2 Mn6 Si10 H2 O30\n1.0\n0.003508 0.479991 -6.865250\n-7.779435 -0.257528 0.567074\n3.941448 11.463992 -0.361136\nNa Ca Mn Si H O\n2 2 6 10 2 30\ndirect\n0.362037 0.526877 0.860579 Na\n0.637963 0.473123 0.139421 Na\n0.281361 0.706450 0.474977 Ca\n0.718639 0.293550 0.525023 Ca\n0.133611 0.864147 0.056406 Mn\n0.866389 0.135853 0.943594 Mn\n0.063025 0.939628 0.348611 Mn\n0.936975 0.060372 0.651389 Mn\n0.170921 0.810194 0.766342 Mn\n0.829079 0.189806 0.233658 Mn\n0.356472 0.206900 0.945617 Si\n0.643528 0.793100 0.054383 Si\n0.422877 0.129617 0.673431 Si\n0.577123 0.870383 0.326569 Si\n0.214708 0.355564 0.551454 Si\n0.785292 0.644436 0.448546 Si\n0.299025 0.273818 0.278564 Si\n0.700975 0.726182 0.721436 Si\n0.119796 0.487952 0.146373 Si\n0.880204 0.512048 0.853627 Si\n0.477850 0.819538 0.891425 H\n0.522150 0.180462 0.108575 H\n0.555868 0.178716 0.998751 O\n0.444132 0.821284 0.001249 O\n0.178692 0.053068 0.936559 O\n0.821308 0.946932 0.063441 O\n0.418249 0.232917 0.817977 O\n0.581751 0.767083 0.182023 O\n0.249173 0.970391 0.647038 O\n0.750827 0.029609 0.352962 O\n0.358937 0.924251 0.383226 O\n0.641063 0.075749 0.616774 O\n0.378026 0.302064 0.626048 O\n0.621974 0.697936 0.373952 O\n0.167235 0.569700 0.611298 O\n0.832765 0.430300 0.388703 O\n0.032795 0.205923 0.529975 O\n0.967205 0.794077 0.470025 O\n0.335359 0.345610 0.421172 O\n0.664641 0.654390 0.578828 O\n0.134165 0.107660 0.236571 O\n0.865835 0.892340 0.763429 O\n0.486159 0.782791 0.792376 O\n0.513841 0.217209 0.207624 O\n0.235330 0.462721 0.257782 O\n0.764670 0.537279 0.742218 O\n0.076650 0.702333 0.176885 O\n0.923350 0.297667 0.823115 O\n0.069904 0.654930 0.880593 O\n0.930096 0.345070 0.119407 O\n0.282226 0.416094 0.029648 O\n0.717774 0.583906 0.970352 O\n",
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"elements": [
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],
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"density": 3.3447305663529026,
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"volume": 604.9995891809897,
"volume_molar": 7.006524395750178,
"formula_full": "Na2 Ca2 Mn6 Si10 H2 O30",
"formula_reduced": "NaCaMn3Si5HO15",
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{
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"volume_molar": 5.820826024449743,
"formula_full": "Cu1 H44 C12 N8 Cl2 O10",
"formula_reduced": "CuH44C12N8(ClO5)2",
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},
{
"id": "mp-769073",
"created_at": "2022-09-04T14:39:07.311122Z",
"structure_string": "Na2 Li1 Ti3 Al1 P6 O24\n1.0\n8.575212 0.000000 0.000000\n4.277303 7.433833 0.000000\n4.247924 2.460827 7.302217\nNa Li Ti Al P O\n2 1 3 1 6 24\ndirect\n0.004943 0.012178 0.990165 Na\n0.490003 0.496846 0.503762 Na\n0.839454 0.660476 0.249647 Li\n0.638647 0.645229 0.060428 Ti\n0.855222 0.861871 0.437256 Ti\n0.355631 0.356125 0.932499 Ti\n0.144179 0.144979 0.566371 Al\n0.246875 0.529946 0.256343 P\n0.965522 0.251486 0.255076 P\n0.527180 0.967655 0.256055 P\n0.454797 0.040717 0.747521 P\n0.037587 0.756549 0.753121 P\n0.757224 0.457669 0.742246 P\n0.133366 0.283669 0.078102 O\n0.501965 0.134566 0.079704 O\n0.282389 0.503419 0.078755 O\n0.066865 0.713699 0.263162 O\n0.418464 0.564227 0.236631 O\n0.216456 0.362306 0.426283 O\n0.934414 0.082369 0.265487 O\n0.785101 0.434018 0.238493 O\n0.565237 0.777505 0.238995 O\n0.631210 0.004113 0.578135 O\n0.275827 0.062243 0.732183 O\n0.999771 0.785204 0.582735 O\n0.996715 0.218435 0.425471 O\n0.720682 0.932613 0.264572 O\n0.360395 0.999191 0.424971 O\n0.436633 0.220878 0.762400 O\n0.219872 0.580186 0.763434 O\n0.061959 0.930203 0.732761 O\n0.785761 0.630375 0.568887 O\n0.579422 0.436040 0.762300 O\n0.929515 0.277208 0.731423 O\n0.719987 0.497772 0.915417 O\n0.493186 0.867705 0.919969 O\n0.868546 0.719333 0.929237 O\n",
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{
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"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n12.852420 2.453147 6.718852\n-0.732225 5.298493 0.055697\n-2.034457 -2.804792 6.564727\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.026830 0.401315 0.785978 Li\n0.307560 0.266696 0.880242 Li\n0.360154 0.067993 0.451485 Li\n0.638513 0.932561 0.549463 Li\n0.693607 0.733355 0.117589 Li\n0.972749 0.597959 0.215346 Li\n0.334478 0.667991 0.668083 Mn\n0.497930 0.998936 0.999979 Mn\n0.833656 0.666806 0.666895 Mn\n0.000898 0.999491 0.002571 V\n0.166795 0.331286 0.332520 V\n0.665833 0.333541 0.333485 V\n0.148106 0.972074 0.613587 P\n0.186002 0.692748 0.049758 P\n0.518784 0.361747 0.721218 P\n0.480526 0.637470 0.280333 P\n0.813990 0.304147 0.947714 P\n0.852853 0.029619 0.387817 P\n0.093078 0.064364 0.819464 O\n0.120670 0.702727 0.489636 O\n0.116916 0.199023 0.536774 O\n0.080024 0.699581 0.035337 O\n0.237744 0.596289 0.843952 O\n0.252478 0.972349 0.629972 O\n0.212260 0.962619 0.174159 O\n0.215190 0.467789 0.129054 O\n0.414276 0.361329 0.699871 O\n0.427183 0.734560 0.486078 O\n0.451631 0.869133 0.208051 O\n0.545902 0.632154 0.843434 O\n0.453438 0.368195 0.157852 O\n0.550205 0.132249 0.792498 O\n0.574248 0.274004 0.514489 O\n0.586385 0.630688 0.297442 O\n0.784145 0.534582 0.876699 O\n0.786989 0.036076 0.823947 O\n0.747836 0.034566 0.368157 O\n0.759379 0.394731 0.154621 O\n0.919452 0.299195 0.968203 O\n0.883563 0.797942 0.457076 O\n0.880900 0.297841 0.509537 O\n0.907642 0.938028 0.180518 O\n0.047474 0.286665 0.216961 F\n0.373164 0.968638 0.892151 F\n0.283302 0.363091 0.434308 F\n0.705302 0.614224 0.542920 F\n0.628305 0.053070 0.123126 F\n0.961655 0.718563 0.789649 F\n",
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]
}