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{
"id": "mp-1328759",
"created_at": "2022-09-04T14:39:49.304658Z",
"structure_string": "K2 Mn7 H18 C18 O40\n1.0\n6.991233 0.000000 0.000000\n-0.551053 10.880404 0.000000\n-1.753897 -5.505850 13.723764\nK Mn H C O\n2 7 18 18 40\ndirect\n0.077260 0.367301 0.167936 K\n0.922740 0.632699 0.832064 K\n0.500000 0.500000 0.000000 Mn\n0.167550 0.772136 0.429163 Mn\n0.832450 0.227864 0.570837 Mn\n0.299406 0.015884 0.234621 Mn\n0.700594 0.984116 0.765379 Mn\n0.094698 0.741601 0.210498 Mn\n0.905302 0.258399 0.789502 Mn\n0.682398 0.128241 0.187923 H\n0.317602 0.871759 0.812077 H\n0.745563 0.732458 0.057353 H\n0.254437 0.267542 0.942647 H\n0.818327 0.092470 0.046907 H\n0.181673 0.907530 0.953093 H\n0.551741 0.851863 0.076913 H\n0.448259 0.148137 0.923087 H\n0.335375 0.423287 0.442446 H\n0.664625 0.576713 0.557554 H\n0.622927 0.669187 0.336963 H\n0.377073 0.330813 0.663037 H\n0.977839 0.129216 0.394953 H\n0.022161 0.870784 0.605047 H\n0.721563 0.907130 0.454131 H\n0.278437 0.092870 0.545869 H\n0.407243 0.625003 0.624476 H\n0.592757 0.374997 0.375524 H\n0.578722 0.210598 0.147228 C\n0.421278 0.789402 0.852772 C\n0.843924 0.650038 0.068818 C\n0.156076 0.349962 0.931182 C\n0.941188 0.030727 0.095501 C\n0.058812 0.969273 0.904499 C\n0.441536 0.860576 0.120144 C\n0.558464 0.139424 0.879856 C\n0.274174 0.523856 0.403675 C\n0.725826 0.476144 0.596325 C\n0.778212 0.692484 0.333057 C\n0.221788 0.307516 0.666943 C\n0.065312 0.061083 0.377644 C\n0.934688 0.938917 0.622356 C\n0.571978 0.904559 0.417855 C\n0.428022 0.095441 0.582145 C\n0.268081 0.649634 0.641498 C\n0.731919 0.350366 0.358502 C\n0.638336 0.309950 0.083263 O\n0.361664 0.690050 0.916737 O\n0.798618 0.569120 0.026930 O\n0.201382 0.430880 0.973070 O\n0.449315 0.510668 0.104999 O\n0.550685 0.489332 0.895001 O\n0.406203 0.196162 0.168695 O\n0.593797 0.803838 0.831305 O\n0.006827 0.640591 0.123666 O\n0.993173 0.359409 0.876334 O\n0.189325 0.842438 0.291714 O\n0.810675 0.157562 0.708286 O\n0.055972 0.090486 0.140947 O\n0.944028 0.909514 0.859053 O\n0.427260 0.970674 0.128264 O\n0.572740 0.029326 0.871736 O\n0.183395 0.111699 0.318239 O\n0.816605 0.888301 0.681761 O\n0.548533 0.968999 0.325920 O\n0.451467 0.031001 0.674080 O\n0.952247 0.914108 0.100108 O\n0.047753 0.085892 0.899892 O\n0.342800 0.757414 0.154961 O\n0.657200 0.242586 0.845039 O\n0.201430 0.554203 0.315838 O\n0.798570 0.445797 0.684162 O\n0.829045 0.708276 0.251283 O\n0.170955 0.291724 0.748717 O\n0.289073 0.595127 0.455834 O\n0.710927 0.404873 0.544166 O\n0.879619 0.700129 0.408032 O\n0.120381 0.299871 0.591968 O\n0.035232 0.939052 0.421713 O\n0.964768 0.060948 0.578287 O\n0.448525 0.839918 0.469492 O\n0.551474 0.160082 0.530508 O\n0.136866 0.709131 0.566857 O\n0.863134 0.290869 0.433143 O\n0.238056 0.623370 0.725911 O\n0.761944 0.376630 0.274089 O\n",
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"elements": [
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"density": 2.1268293442876476,
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"volume": 1043.931587756642,
"volume_molar": 7.396121135624461,
"formula_full": "K2 Mn7 H18 C18 O40",
"formula_reduced": "K2Mn7H18(C9O20)2",
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"energy": -465.30098829,
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"spacegroup": 2
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{
"id": "mp-1208548",
"created_at": "2022-09-04T14:39:49.312309Z",
"structure_string": "Tb6 Al24 Os8\n1.0\n4.426004 -7.666063 0.000000\n4.426004 7.666063 0.000000\n0.000000 0.000000 9.576805\nTb Al Os\n6 24 8\ndirect\n0.193092 0.386184 0.250000 Tb\n0.806908 0.613816 0.750000 Tb\n0.613816 0.806908 0.250000 Tb\n0.386184 0.193092 0.750000 Tb\n0.193092 0.806908 0.250000 Tb\n0.806908 0.193092 0.750000 Tb\n0.333333 0.666667 0.014339 Al\n0.666667 0.333333 0.985661 Al\n0.666667 0.333333 0.514339 Al\n0.333333 0.666667 0.485661 Al\n0.162700 0.325399 0.575719 Al\n0.837300 0.674601 0.424281 Al\n0.674601 0.837300 0.575719 Al\n0.837300 0.674601 0.075719 Al\n0.325399 0.162700 0.424281 Al\n0.162700 0.325399 0.924281 Al\n0.162700 0.837300 0.575719 Al\n0.325399 0.162700 0.075719 Al\n0.837300 0.162700 0.424281 Al\n0.674601 0.837300 0.924281 Al\n0.837300 0.162700 0.075719 Al\n0.162700 0.837300 0.924281 Al\n0.560318 0.120636 0.250000 Al\n0.439682 0.879364 0.750000 Al\n0.879364 0.439682 0.250000 Al\n0.120636 0.560318 0.750000 Al\n0.560318 0.439682 0.250000 Al\n0.439682 0.560318 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.000000 0.000000 0.750000 Al\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n",
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"elements": [
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"density_atomic": 0.058472110600536115,
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"formula_full": "Tb6 Al24 Os8",
"formula_reduced": "Tb3(Al3Os)4",
"formula_anonymous": "A3B4C12",
"energy": -230.02619652,
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"spacegroup": 194
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{
"id": "mp-675030",
"created_at": "2022-09-04T14:39:49.201529Z",
"structure_string": "Ti8 Ni8 O24\n1.0\n5.503347 0.000000 0.000000\n0.805117 8.987192 0.000000\n0.837108 3.260988 8.374307\nTi Ni O\n8 8 24\ndirect\n0.295571 0.828180 0.820730 Ti\n0.208626 0.422873 0.933443 Ti\n0.209136 0.937067 0.414836 Ti\n0.719609 0.427380 0.429814 Ti\n0.289394 0.567810 0.575431 Ti\n0.788114 0.071799 0.573273 Ti\n0.779432 0.586814 0.073460 Ti\n0.316172 0.071269 0.062602 Ti\n0.713451 0.925812 0.929350 Ni\n0.804510 0.823672 0.324377 Ni\n0.796614 0.326437 0.828999 Ni\n0.702499 0.673647 0.674301 Ni\n0.302867 0.324776 0.326100 Ni\n0.201908 0.177868 0.674438 Ni\n0.199378 0.674314 0.180287 Ni\n0.713699 0.178692 0.174087 Ni\n0.339002 0.786817 0.626413 O\n0.162526 0.629877 0.960956 O\n0.019728 0.964834 0.778552 O\n0.014033 0.526468 0.718036 O\n0.848786 0.885654 0.527994 O\n0.844258 0.278155 0.619100 O\n0.851028 0.767291 0.128244 O\n0.648159 0.716923 0.881292 O\n0.645653 0.126180 0.978689 O\n0.651409 0.614603 0.475943 O\n0.481173 0.474628 0.780776 O\n0.493047 0.972891 0.282498 O\n0.512624 0.023576 0.718117 O\n0.514640 0.525902 0.220860 O\n0.348617 0.384415 0.527030 O\n0.341726 0.881169 0.023268 O\n0.346713 0.286598 0.115754 O\n0.159774 0.220329 0.886095 O\n0.162536 0.719671 0.389725 O\n0.152914 0.116521 0.473112 O\n0.989300 0.470482 0.284785 O\n0.029386 0.028301 0.221135 O\n0.860416 0.392760 0.027898 O\n0.660572 0.217297 0.387954 O\n",
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{
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"created_at": "2022-09-04T14:39:49.207030Z",
"structure_string": "Rb1 Ca1 F3\n1.0\n4.517137 0.000000 0.000000\n0.000000 4.517137 0.000000\n0.000000 0.000000 4.517137\nRb Ca F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.000000 0.500000 0.500000 F\n",
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"formula_full": "Rb1 Ca1 F3",
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{
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"structure_string": "Sr2 Ca2 La2 Bi2 O12\n1.0\n5.906780 -0.004194 -0.000231\n0.004412 6.128797 -0.004528\n0.012661 0.006124 8.516571\nSr Ca La Bi O\n2 2 2 2 12\ndirect\n0.988102 0.049643 0.248279 Sr\n0.488090 0.450354 0.748270 Sr\n0.501552 0.006160 0.999684 Ca\n0.001542 0.493841 0.499681 Ca\n0.518695 0.560504 0.248721 La\n0.018696 0.939496 0.748704 La\n0.001499 0.497716 0.999887 Bi\n0.501535 0.002236 0.499861 Bi\n0.169547 0.200592 0.936984 O\n0.306876 0.717708 0.563314 O\n0.806885 0.782289 0.063316 O\n0.669551 0.299426 0.436979 O\n0.287863 0.696336 0.944518 O\n0.201005 0.179367 0.561218 O\n0.700981 0.320645 0.061191 O\n0.787827 0.803696 0.444514 O\n0.398041 0.946096 0.260922 O\n0.126816 0.456699 0.236506 O\n0.626844 0.043298 0.736524 O\n0.898055 0.553899 0.760928 O\n",
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{
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"created_at": "2022-09-04T14:39:49.213151Z",
"structure_string": "Li2 V1 Fe3 O8\n1.0\n5.172977 -3.004220 0.000000\n5.172977 3.004220 0.000000\n3.428269 0.000000 4.902245\nLi V Fe O\n2 1 3 8\ndirect\n0.129761 0.129761 0.129761 Li\n0.870239 0.870239 0.870239 Li\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.264472 0.264472 0.264472 O\n0.272346 0.272346 0.714646 O\n0.714646 0.272346 0.272346 O\n0.272346 0.714646 0.272346 O\n0.727654 0.285354 0.727654 O\n0.285354 0.727654 0.727654 O\n0.727654 0.727654 0.285354 O\n0.735528 0.735528 0.735528 O\n",
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{
"id": "mp-1009084",
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"structure_string": "Be2 Sn2 As4\n1.0\n-2.827892 2.827892 5.679598\n2.827892 -2.827892 5.679598\n2.827892 2.827892 -5.679598\nBe Sn As\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Sn\n0.750000 0.250000 0.500000 Sn\n0.180405 0.125000 0.555405 As\n0.375000 0.819595 0.944595 As\n0.569595 0.625000 0.444595 As\n0.875000 0.430405 0.055405 As\n",
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{
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"structure_string": "Eu2 B5 Os3\n1.0\n2.037060 5.371937 0.000000\n-2.037060 5.371937 0.000000\n0.000000 4.632772 6.615265\nEu B Os\n2 5 3\ndirect\n0.383288 0.943422 0.235510 Eu\n0.056578 0.616712 0.764490 Eu\n0.725805 0.274195 0.500000 B\n0.072365 0.636384 0.312435 B\n0.524399 0.531690 0.879217 B\n0.363616 0.927635 0.687565 B\n0.468310 0.475601 0.120783 B\n0.867475 0.399264 0.595499 Os\n0.002427 0.997573 0.000000 Os\n0.600736 0.132525 0.404501 Os\n",
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