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{
"id": "mp-32311",
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"structure_string": "Re8 Ni4 O32\n1.0\n5.752372 -0.000001 0.000000\n-2.876186 4.981702 0.000000\n0.000000 -0.000003 26.582640\nRe Ni O\n8 4 32\ndirect\n0.333333 0.666667 0.066556 Re\n0.333333 0.666667 0.316557 Re\n0.333333 0.666667 0.566556 Re\n0.333333 0.666667 0.816558 Re\n0.666667 0.333333 0.183446 Re\n0.666667 0.333333 0.433442 Re\n0.666667 0.333333 0.683441 Re\n0.666667 0.333333 0.933445 Re\n0.000000 0.000000 0.500001 Ni\n0.000000 0.000000 0.749996 Ni\n0.000000 0.000000 0.999996 Ni\n0.000000 0.000000 0.250008 Ni\n0.666667 0.333333 0.118201 O\n0.666667 0.333333 0.368213 O\n0.666667 0.333333 0.618202 O\n0.666667 0.333333 0.868192 O\n0.333333 0.666667 0.131800 O\n0.333333 0.666667 0.381808 O\n0.333333 0.666667 0.631797 O\n0.333333 0.666667 0.881787 O\n0.814043 0.148798 0.205344 O\n0.814050 0.148794 0.455347 O\n0.814043 0.148791 0.705335 O\n0.814035 0.148803 0.955328 O\n0.148795 0.334753 0.044657 O\n0.148802 0.334767 0.294673 O\n0.148798 0.334753 0.544663 O\n0.148790 0.334743 0.794653 O\n0.665247 0.814043 0.044657 O\n0.665233 0.814036 0.294673 O\n0.665247 0.814046 0.544663 O\n0.665257 0.814048 0.794653 O\n0.185957 0.851204 0.044657 O\n0.185964 0.851198 0.294673 O\n0.185954 0.851202 0.544663 O\n0.185952 0.851210 0.794653 O\n0.851203 0.665244 0.205344 O\n0.851205 0.665255 0.455347 O\n0.851209 0.665252 0.705334 O\n0.851197 0.665231 0.955328 O\n0.334756 0.185957 0.205344 O\n0.334745 0.185950 0.455347 O\n0.334748 0.185956 0.705334 O\n0.334769 0.185965 0.955328 O\n",
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"spacegroup": 147
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{
"id": "mp-1516764",
"created_at": "2022-09-04T14:46:26.051882Z",
"structure_string": "Ca2 In1 Sb1 O6\n1.0\n0.000000 -4.076010 -4.076010\n4.076010 -0.000000 -4.076010\n4.076010 -4.076010 0.000000\nCa In Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.741644 0.258356 0.258356 O\n0.258356 0.741644 0.741644 O\n0.741644 0.258356 0.741644 O\n0.258356 0.741644 0.258356 O\n0.741644 0.741644 0.258356 O\n0.258356 0.258356 0.741644 O\n",
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"volume": 135.4364987810056,
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"formula_full": "Ca2 In1 Sb1 O6",
"formula_reduced": "Ca2InSbO6",
"formula_anonymous": "ABC2D6",
"energy": -64.76851500000001,
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"spacegroup": 225
},
{
"id": "mp-1234857",
"created_at": "2022-09-04T14:44:21.551410Z",
"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.267889 -0.395201 1.195935\n0.651378 -0.188809 -8.930586\n-1.012957 -12.180854 -0.267812\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.903877 0.300117 0.917332 Mg\n0.449729 0.498740 0.840393 H\n0.998414 0.004772 0.720979 H\n0.515932 0.462083 0.264958 H\n0.038211 0.978816 0.248792 H\n0.402405 0.771364 0.944621 C\n0.854309 0.218366 0.547017 C\n0.749926 0.306123 0.086601 C\n0.077471 0.754141 0.440136 C\n0.583620 0.761712 0.802760 S\n0.041133 0.249135 0.666642 S\n0.491072 0.231901 0.209534 S\n0.944778 0.733762 0.305874 S\n0.627212 0.601664 0.811234 O\n0.133221 0.102657 0.672516 O\n0.397641 0.381842 0.225402 O\n0.882433 0.891950 0.291344 O\n0.838318 0.878215 0.800012 O\n0.257429 0.387012 0.639114 O\n0.275085 0.114831 0.175321 O\n0.697799 0.611712 0.330517 O\n0.422122 0.781427 0.724046 O\n0.841882 0.242339 0.765645 O\n0.601862 0.195148 0.303072 O\n0.151250 0.721477 0.222166 O\n0.397016 0.919783 0.956560 F\n0.753166 0.336792 0.536135 F\n0.849551 0.162158 0.064076 F\n0.156738 0.628796 0.462421 F\n0.153702 0.676606 0.954293 F\n0.664078 0.081363 0.566465 F\n0.946537 0.405252 0.131496 F\n0.282010 0.884912 0.430257 F\n0.521209 0.725940 0.022655 F\n0.025239 0.216721 0.456044 F\n0.270002 0.381107 0.883908 F\n0.891122 0.763547 0.524109 F\n",
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],
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"density_atomic": 0.06613942684829534,
"volume": 559.4242611879185,
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"formula_full": "Mg1 H4 C4 S4 O12 F12",
"formula_reduced": "MgH4C4S4(OF)12",
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"energy": -212.52753012,
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"updated_at": "2021-11-28T01:36:35.318000Z",
"spacegroup": 1
},
{
"id": "mp-1186029",
"created_at": "2022-09-04T14:46:58.651194Z",
"structure_string": "Na2 Zr2 O5\n1.0\n4.039611 0.000000 0.000000\n0.000000 4.039611 0.000000\n0.000000 0.000000 8.139618\nNa Zr O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.250152 Zr\n0.500000 0.500000 0.749848 Zr\n0.500000 0.000000 0.195574 O\n0.500000 0.000000 0.804426 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.195574 O\n0.000000 0.500000 0.804426 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 3.8558036076440763,
"density_atomic": 0.06775781514054235,
"volume": 132.82600658436698,
"volume_molar": 8.887743424886054,
"formula_full": "Na2 Zr2 O5",
"formula_reduced": "Na2Zr2O5",
"formula_anonymous": "A2B2C5",
"energy": -71.66635824000001,
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"updated_at": "2021-11-28T01:37:50.365000Z",
"spacegroup": 123
},
{
"id": "mp-849281",
"created_at": "2022-09-04T14:46:12.948343Z",
"structure_string": "Li2 Mn8 P6 O24\n1.0\n6.619484 6.103315 0.000000\n-6.619484 6.103315 0.000000\n0.000000 2.924271 6.063191\nLi Mn P O\n2 8 6 24\ndirect\n0.999145 0.000855 0.750000 Li\n0.000855 0.999145 0.250000 Li\n0.939243 0.631150 0.628360 Mn\n0.631150 0.939243 0.128360 Mn\n0.502514 0.497486 0.750000 Mn\n0.261252 0.738748 0.750000 Mn\n0.497486 0.502514 0.250000 Mn\n0.738748 0.261252 0.250000 Mn\n0.368850 0.060757 0.871640 Mn\n0.060757 0.368850 0.371640 Mn\n0.666097 0.885986 0.620625 P\n0.885986 0.666097 0.120625 P\n0.711522 0.288478 0.750000 P\n0.288478 0.711522 0.250000 P\n0.114014 0.333903 0.879375 P\n0.333903 0.114014 0.379375 P\n0.834216 0.846168 0.599672 O\n0.605102 0.954810 0.806951 O\n0.846168 0.834216 0.099672 O\n0.954810 0.605102 0.306951 O\n0.319328 0.993036 0.607830 O\n0.730618 0.462858 0.754158 O\n0.537864 0.736734 0.668397 O\n0.736928 0.183634 0.959693 O\n0.816366 0.263072 0.540307 O\n0.993036 0.319328 0.107830 O\n0.462858 0.730618 0.254158 O\n0.736734 0.537864 0.168397 O\n0.263266 0.462136 0.831603 O\n0.537142 0.269382 0.745842 O\n0.006963 0.680672 0.892170 O\n0.183634 0.736928 0.459693 O\n0.263072 0.816366 0.040307 O\n0.462136 0.263266 0.331603 O\n0.269382 0.537142 0.245842 O\n0.680672 0.006964 0.392170 O\n0.045190 0.394898 0.693049 O\n0.153832 0.165784 0.900328 O\n0.394898 0.045190 0.193049 O\n0.165784 0.153832 0.400328 O\n",
"nsites": 40,
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"elements": [
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"P",
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],
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"density": 3.468124105027226,
"density_atomic": 0.08164673541145749,
"volume": 489.9154852722599,
"volume_molar": 7.3758500320331395,
"formula_full": "Li2 Mn8 P6 O24",
"formula_reduced": "LiMn4(PO4)3",
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"energy": -328.8552307,
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"spacegroup": 15
},
{
"id": "mp-1031707",
"created_at": "2022-09-04T14:47:42.616488Z",
"structure_string": "Ca1 Mg6 Cd1 O8\n1.0\n8.802927 -0.000000 0.000000\n0.000000 4.458085 0.000000\n0.000000 0.000000 4.458085\nCa Mg Cd O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262834 -0.000000 0.500000 Mg\n0.737166 0.000000 0.500000 Mg\n0.262834 0.500000 0.000000 Mg\n0.737166 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 Cd\n0.265157 0.000000 -0.000000 O\n0.734843 0.000000 0.000000 O\n0.267767 0.500000 0.500000 O\n0.732233 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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},
{
"id": "mp-1020144",
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"structure_string": "Na16 Be32 B32 O88\n1.0\n8.906096 0.000000 0.000000\n-4.436716 12.077569 0.000000\n-0.005278 -0.012040 15.365355\nNa Be B O\n16 32 32 88\ndirect\n0.758079 0.782304 0.103174 Na\n0.607509 0.270534 0.209551 Na\n0.319464 0.395023 0.711563 Na\n0.756366 0.311176 0.970738 Na\n0.775506 0.847594 0.567521 Na\n0.172096 0.900453 0.604760 Na\n0.637531 0.808430 0.346674 Na\n0.283534 0.858874 0.840473 Na\n0.805256 0.374882 0.510814 Na\n0.126493 0.304707 0.005663 Na\n0.255099 0.324821 0.245732 Na\n0.668664 0.343907 0.744008 Na\n0.168441 0.372948 0.467635 Na\n0.653332 0.846095 0.819023 Na\n0.156391 0.827655 0.069766 Na\n0.268973 0.820480 0.311496 Na\n0.496918 0.663534 0.695574 Be\n0.254097 0.159289 0.609892 Be\n0.975486 0.133854 0.867888 Be\n0.987482 0.141585 0.359390 Be\n0.491968 0.152169 0.869035 Be\n0.004495 0.660122 0.704094 Be\n0.962856 0.546273 0.368226 Be\n0.754634 0.155883 0.619943 Be\n0.751733 0.634007 0.444234 Be\n0.449704 0.531158 0.369805 Be\n0.976950 0.623410 0.196943 Be\n0.262168 0.644926 0.446253 Be\n0.738618 0.114837 0.112710 Be\n0.481044 0.619890 0.202605 Be\n0.461059 0.070304 0.700094 Be\n0.473185 0.124647 0.362632 Be\n0.238175 0.622201 0.954692 Be\n0.935441 0.022505 0.204144 Be\n0.437030 0.018323 0.194382 Be\n0.946663 0.538695 0.859103 Be\n0.230807 0.111676 0.115880 Be\n0.958149 0.055679 0.696977 Be\n0.749657 0.629868 0.952503 Be\n0.462634 0.556166 0.863130 Be\n0.178428 0.040164 0.452827 Be\n0.184357 0.033474 0.943784 Be\n0.670531 0.025946 0.945604 Be\n0.193943 0.557457 0.613632 Be\n0.178305 0.518160 0.118857 Be\n0.675826 0.513723 0.113253 Be\n0.699403 0.557374 0.616153 Be\n0.693139 0.047805 0.454494 Be\n0.953713 0.832860 0.914018 B\n0.470805 0.818448 0.158432 B\n0.486183 0.351994 0.568056 B\n0.965155 0.853448 0.744865 B\n0.482134 0.604810 0.531484 B\n0.431479 0.322185 0.071130 B\n0.988820 0.615448 0.533035 B\n0.449178 0.862348 0.660100 B\n0.974134 0.338989 0.824539 B\n0.962139 0.825700 0.244901 B\n0.950374 0.340892 0.323553 B\n0.970618 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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.949000Z",
"spacegroup": 1
}
]
}