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{
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"structure_string": "Li3 Mn2 P4 H1 O14\n1.0\n5.139085 0.000000 0.000000\n-2.459704 4.657837 0.000000\n-0.313526 -2.798889 12.284083\nLi Mn P H O\n3 2 4 1 14\ndirect\n0.767906 0.189942 0.008993 Li\n0.500000 0.000000 0.500000 Li\n0.232094 0.810058 0.991007 Li\n0.653993 0.074239 0.237955 Mn\n0.346007 0.925761 0.762045 Mn\n0.321993 0.407741 0.376688 P\n0.330289 0.437101 0.142528 P\n0.669711 0.562899 0.857472 P\n0.678007 0.592259 0.623312 P\n0.000000 0.500000 0.500000 H\n0.480852 0.225703 0.374044 O\n0.578254 0.350615 0.126256 O\n0.062429 0.251864 0.093479 O\n0.158091 0.341988 0.272186 O\n0.051425 0.307729 0.473822 O\n0.554465 0.233864 0.885112 O\n0.538037 0.734670 0.358708 O\n0.461963 0.265330 0.641292 O\n0.445535 0.766136 0.114888 O\n0.948575 0.692271 0.526178 O\n0.841909 0.658012 0.727814 O\n0.937571 0.748136 0.906521 O\n0.421746 0.649385 0.873744 O\n0.519148 0.774297 0.625956 O\n",
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"formula_full": "Li3 Mn2 P4 H1 O14",
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{
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"structure_string": "Mg2 Zn4\n1.0\n1.471500 5.709187 0.000000\n-1.471500 5.709187 0.000000\n0.000000 2.084483 6.233594\nMg Zn\n2 4\ndirect\n0.637400 0.637400 0.460915 Mg\n0.362600 0.362600 0.539085 Mg\n0.310515 0.310515 0.126279 Zn\n0.028265 0.028265 0.179381 Zn\n0.971735 0.971735 0.820619 Zn\n0.689485 0.689485 0.873721 Zn\n",
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"spacegroup": 12
},
{
"id": "mp-685999",
"created_at": "2022-09-04T14:41:28.873361Z",
"structure_string": "Ag4 S1 I1\n1.0\n2.900455 4.024487 0.000000\n-2.900455 4.024487 0.000000\n0.000000 0.029882 6.692864\nAg S I\n4 1 1\ndirect\n0.860483 0.860483 0.367654 Ag\n0.000000 0.500000 0.000000 Ag\n0.139517 0.139517 0.632346 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 I\n",
"nsites": 6,
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"volume": 156.2495072956407,
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"formula_full": "Ag4 S1 I1",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:35:20.218000Z",
"spacegroup": 12
},
{
"id": "mp-1018015",
"created_at": "2022-09-04T14:41:28.875733Z",
"structure_string": "Ti2 Mn1 Ge1\n1.0\n0.000000 3.041822 3.041822\n3.041822 0.000000 3.041822\n3.041822 3.041822 0.000000\nTi Mn Ge\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Ge\n",
"nsites": 4,
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"volume": 56.29001773433308,
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"formula_full": "Ti2 Mn1 Ge1",
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"energy": -30.55263678,
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"updated_at": "2021-11-28T01:35:25.935000Z",
"spacegroup": 216
},
{
"id": "mp-1080168",
"created_at": "2022-09-04T14:41:35.068763Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.627918 -2.819636 0.000000\n1.627918 2.819636 0.000000\n0.000000 0.000000 36.356934\nMo W Se S\n2 2 4 4\ndirect\n0.000000 0.000000 0.093904 Mo\n0.000000 0.000000 0.469691 Mo\n0.333333 0.666667 0.281826 W\n0.333333 0.666667 0.657551 W\n0.333333 0.666667 0.047123 Se\n0.333333 0.666667 0.422916 Se\n0.333333 0.666667 0.140663 Se\n0.333333 0.666667 0.516392 Se\n0.000000 0.000000 0.324475 S\n0.000000 0.000000 0.700253 S\n0.000000 0.000000 0.239101 S\n0.000000 0.000000 0.614853 S\n",
"nsites": 12,
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"elements": [
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"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.993360184453655,
"density_atomic": 0.0359532725104732,
"volume": 333.7665575923414,
"volume_molar": 16.749909923347726,
"formula_full": "Mo2 W2 Se4 S4",
"formula_reduced": "MoW(SeS)2",
"formula_anonymous": "ABC2D2",
"energy": -90.8076376,
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"total_magnetization": 6.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.578000Z",
"spacegroup": 156
},
{
"id": "mp-1096433",
"created_at": "2022-09-04T14:41:30.270959Z",
"structure_string": "Li1 Be2 Os1\n1.0\n-4.672184 4.718864 6.672237\n4.672184 -4.718864 6.672237\n4.672184 4.718864 -6.672237\nLi Be Os\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.274179 0.274179 Be\n0.000000 0.725821 0.725821 Be\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Be-Li-Os",
"density": 0.607285839050836,
"density_atomic": 0.006797843108892766,
"volume": 588.4219355941448,
"volume_molar": 88.58899306048984,
"formula_full": "Li1 Be2 Os1",
"formula_reduced": "LiBe2Os",
"formula_anonymous": "ABC2",
"energy": -9.59955191,
"energy_per_atom": -2.3998879775,
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"updated_at": "2021-11-28T01:35:23.340000Z",
"spacegroup": 71
},
{
"id": "mp-1217658",
"created_at": "2022-09-04T14:41:28.849776Z",
"structure_string": "Tb14 Mg6 Ge16\n1.0\n7.179710 0.000000 0.000000\n0.000000 7.845352 0.000000\n0.000000 0.001817 14.499445\nTb Mg Ge\n14 6 16\ndirect\n0.490034 0.933858 0.653189 Tb\n0.990034 0.066142 0.346811 Tb\n0.512760 0.566314 0.155591 Tb\n0.012760 0.433686 0.844409 Tb\n0.510536 0.565922 0.843602 Tb\n0.010536 0.434078 0.156398 Tb\n0.488337 0.935029 0.347426 Tb\n0.988337 0.064971 0.652574 Tb\n0.671281 0.072381 0.124738 Tb\n0.171281 0.927619 0.875262 Tb\n0.670407 0.073733 0.876236 Tb\n0.170407 0.926267 0.123764 Tb\n0.329592 0.430769 0.379632 Tb\n0.829592 0.569231 0.620368 Tb\n0.157633 0.766954 0.499423 Mg\n0.657633 0.233046 0.500577 Mg\n0.840285 0.730305 0.999965 Mg\n0.340285 0.269695 0.000035 Mg\n0.327214 0.427702 0.625643 Mg\n0.827214 0.572298 0.374357 Mg\n0.284884 0.112494 0.499826 Ge\n0.784884 0.887506 0.500174 Ge\n0.713306 0.387238 0.999713 Ge\n0.213306 0.612762 0.000287 Ge\n0.527056 0.658161 0.499416 Ge\n0.027056 0.341839 0.500584 Ge\n0.477964 0.836875 0.999307 Ge\n0.977964 0.163125 0.000693 Ge\n0.331815 0.218514 0.784667 Ge\n0.831815 0.781486 0.215333 Ge\n0.670656 0.286148 0.289354 Ge\n0.170656 0.713852 0.710646 Ge\n0.665353 0.285122 0.712264 Ge\n0.165353 0.714878 0.287736 Ge\n0.330890 0.217378 0.215181 Ge\n0.830890 0.782622 0.784819 Ge\n",
"nsites": 36,
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"elements": [
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],
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"density": 7.183317790262299,
"density_atomic": 0.04407900525642939,
"volume": 816.7153453343645,
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"formula_full": "Tb14 Mg6 Ge16",
"formula_reduced": "Tb7Mg3Ge8",
"formula_anonymous": "A3B7C8",
"energy": -175.15503085,
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"updated_at": "2021-11-28T01:35:10.058000Z",
"spacegroup": 4
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{
"id": "mp-1227425",
"created_at": "2022-09-04T14:41:28.851407Z",
"structure_string": "Bi2 B2 Pb2 S8\n1.0\n5.846985 0.000000 -1.868514\n0.000000 6.322299 0.000000\n0.010522 0.000000 9.406728\nBi B Pb S\n2 2 2 8\ndirect\n0.684867 0.250384 0.849974 Bi\n0.315133 0.750384 0.150026 Bi\n0.159118 0.249793 0.196110 B\n0.840882 0.749793 0.803890 B\n0.733524 0.309608 0.444347 Pb\n0.266476 0.809608 0.555653 Pb\n0.393971 0.243184 0.582506 S\n0.606029 0.743184 0.417494 S\n0.011752 0.492537 0.210676 S\n0.988248 0.992537 0.789324 S\n0.985696 0.506779 0.785745 S\n0.014304 0.006779 0.214255 S\n0.429817 0.248516 0.153436 S\n0.570183 0.748516 0.846564 S\n",
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{
"id": "mp-861725",
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"structure_string": "Li1 Tl2 Rh1\n1.0\n0.000000 3.370713 3.370713\n3.370713 0.000000 3.370713\n3.370713 3.370713 0.000000\nLi Tl Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-1213654",
"created_at": "2022-09-04T14:41:28.928321Z",
"structure_string": "Fe12 P8 H46 O42\n1.0\n2.691029 10.745221 0.000000\n-2.691029 10.745221 0.000000\n0.000000 0.933934 20.128432\nFe P H O\n12 8 46 42\ndirect\n0.313349 0.727438 0.160703 Fe\n0.686651 0.272562 0.839297 Fe\n0.272562 0.686651 0.339297 Fe\n0.727438 0.313349 0.660703 Fe\n0.159994 0.074362 0.422054 Fe\n0.840006 0.925638 0.577946 Fe\n0.925638 0.840006 0.077946 Fe\n0.074362 0.159994 0.922054 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.578861 0.619177 0.026669 P\n0.421139 0.380823 0.973331 P\n0.380823 0.421139 0.473331 P\n0.619177 0.578861 0.526669 P\n0.472853 0.317618 0.174055 P\n0.527147 0.682382 0.825945 P\n0.682382 0.527147 0.325945 P\n0.317618 0.472853 0.674055 P\n0.573187 0.753002 0.228306 H\n0.426813 0.246998 0.771694 H\n0.246998 0.426813 0.271694 H\n0.753002 0.573187 0.728306 H\n0.351739 0.070956 0.143347 H\n0.648261 0.929044 0.856653 H\n0.929044 0.648261 0.356653 H\n0.070956 0.351739 0.643347 H\n0.848524 0.129640 0.121380 H\n0.151476 0.870360 0.878620 H\n0.870360 0.151476 0.378620 H\n0.129640 0.848524 0.621380 H\n0.848506 0.936975 0.319746 H\n0.151494 0.063025 0.680254 H\n0.063025 0.151494 0.180254 H\n0.936975 0.848506 0.819746 H\n0.294075 0.200530 0.121335 H\n0.705925 0.799470 0.878665 H\n0.799470 0.705925 0.378665 H\n0.200530 0.294075 0.621335 H\n0.954593 0.045407 0.250000 H\n0.045407 0.954593 0.750000 H\n0.543088 0.935015 0.267795 H\n0.456912 0.064985 0.732205 H\n0.064985 0.456912 0.232205 H\n0.935015 0.543088 0.767795 H\n0.387542 0.012136 0.490353 H\n0.612458 0.987864 0.509647 H\n0.987864 0.612458 0.009647 H\n0.012136 0.387542 0.990353 H\n0.119261 0.159120 0.163616 H\n0.880739 0.840880 0.836384 H\n0.840880 0.880739 0.336384 H\n0.159120 0.119261 0.663616 H\n0.518406 0.232738 0.298670 H\n0.481594 0.767262 0.701330 H\n0.767262 0.481594 0.201330 H\n0.232738 0.518406 0.798670 H\n0.248818 0.309820 0.101923 H\n0.751182 0.690180 0.898077 H\n0.690180 0.751182 0.398077 H\n0.309820 0.248818 0.601923 H\n0.477402 0.997228 0.234521 H\n0.522598 0.002772 0.765479 H\n0.002772 0.522598 0.265479 H\n0.997228 0.477402 0.734521 H\n0.222992 0.172393 0.468157 O\n0.777008 0.827607 0.531843 O\n0.827607 0.777008 0.031843 O\n0.172393 0.222992 0.968157 O\n0.572384 0.358349 0.179580 O\n0.427616 0.641651 0.820420 O\n0.641651 0.427616 0.320420 O\n0.358349 0.572384 0.679580 O\n0.037018 0.991214 0.400345 O\n0.962982 0.008786 0.599655 O\n0.008786 0.962982 0.099655 O\n0.991214 0.037018 0.900345 O\n0.654620 0.685194 0.012353 O\n0.345380 0.314806 0.987647 O\n0.314806 0.345380 0.487647 O\n0.685194 0.654620 0.512353 O\n0.632701 0.616472 0.234689 O\n0.367299 0.383528 0.765311 O\n0.383528 0.367299 0.265311 O\n0.616472 0.632701 0.734689 O\n0.680113 0.178921 0.009285 O\n0.319887 0.821079 0.990715 O\n0.821079 0.319887 0.490715 O\n0.178921 0.680113 0.509285 O\n0.135593 0.864407 0.250000 O\n0.864407 0.135593 0.750000 O\n0.345980 0.793264 0.498549 O\n0.654020 0.206736 0.501451 O\n0.206736 0.654020 0.001451 O\n0.793264 0.345980 0.998549 O\n0.671126 0.047632 0.163719 O\n0.328874 0.952368 0.836282 O\n0.952368 0.328874 0.336282 O\n0.047632 0.671126 0.663719 O\n0.546775 0.619358 0.102410 O\n0.453225 0.380642 0.897590 O\n0.380642 0.453225 0.397590 O\n0.619358 0.546775 0.602410 O\n0.464469 0.791790 0.351707 O\n0.535531 0.208210 0.648293 O\n0.208210 0.535531 0.148293 O\n0.791790 0.464469 0.851707 O\n",
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"formula_full": "Fe12 P8 H46 O42",
"formula_reduced": "Fe6P4H23O21",
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"updated_at": "2021-11-28T01:35:25.499000Z",
"spacegroup": 15
},
{
"id": "mp-1026892",
"created_at": "2022-09-04T14:41:28.932452Z",
"structure_string": "Mg14 Cu1 Sb1\n1.0\n6.275618 0.000094 0.000000\n-3.137728 5.434703 0.000000\n0.000000 0.000000 10.295207\nMg Cu Sb\n14 1 1\ndirect\n0.168129 0.334064 0.625000 Mg\n0.167394 0.833697 0.625000 Mg\n0.668219 0.333855 0.125000 Mg\n0.665420 0.333208 0.625000 Mg\n0.668219 0.834363 0.125000 Mg\n0.665420 0.832211 0.625000 Mg\n0.331775 0.171352 0.370797 Mg\n0.331775 0.171352 0.879203 Mg\n0.331775 0.660424 0.370797 Mg\n0.331775 0.660424 0.879203 Mg\n0.838209 0.169105 0.371448 Mg\n0.838209 0.169105 0.878552 Mg\n0.831301 0.665651 0.378154 Mg\n0.831301 0.665651 0.871846 Mg\n0.166309 0.333154 0.125000 Cu\n0.164771 0.832385 0.125000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Cu",
"Sb"
],
"chemical_system": "Cu-Mg-Sb",
"density": 2.485498288885345,
"density_atomic": 0.04556683123911084,
"volume": 351.13260160752435,
"volume_molar": 13.216062201909462,
"formula_full": "Mg14 Cu1 Sb1",
"formula_reduced": "Mg14CuSb",
"formula_anonymous": "ABC14",
"energy": -30.94994916,
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"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21Z",
"spacegroup": 38
},
{
"id": "mp-720424",
"created_at": "2022-09-04T14:41:28.944986Z",
"structure_string": "K4 Fe2 P4 H6 O16 F4\n1.0\n7.246339 -0.086415 -0.048493\n-0.119204 7.236253 -0.178123\n0.410030 -0.174631 7.520949\nK Fe P H O F\n4 2 4 6 16 4\ndirect\n0.628448 0.758690 0.620033 K\n0.314638 0.317934 0.893991 K\n0.613488 0.558763 0.022397 K\n0.407299 0.082484 0.532109 K\n0.155873 0.751095 0.286971 Fe\n0.736033 0.014072 0.137293 Fe\n0.822078 0.446874 0.382299 P\n0.934439 0.014239 0.762322 P\n0.135386 0.195472 0.229531 P\n0.034219 0.615451 0.704664 P\n0.374346 0.811240 0.038799 H\n0.539306 0.435782 0.520289 H\n0.684378 0.875737 0.971372 H\n0.225646 0.589985 0.680093 H\n0.538552 0.272714 0.199601 H\n0.545705 0.974159 0.904599 H\n0.449252 0.890799 0.210813 O\n0.580808 0.386973 0.639610 O\n0.957616 0.035260 0.973101 O\n0.081241 0.850986 0.674726 O\n0.355714 0.788193 0.903780 O\n0.890607 0.646383 0.850494 O\n0.401571 0.782018 0.362756 O\n0.106680 0.008292 0.315961 O\n0.073488 0.189762 0.686127 O\n0.751563 0.308013 0.553209 O\n0.922527 0.280041 0.282419 O\n0.592332 0.216771 0.089315 O\n0.964719 0.582493 0.498752 O\n0.999392 0.371876 0.781070 O\n0.625208 0.497591 0.348538 O\n0.421401 0.968609 0.846107 O\n0.900024 0.593910 0.214719 F\n0.754360 0.945799 0.370239 F\n0.239201 0.325324 0.390508 F\n0.242458 0.564018 0.121398 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
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"Fe",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-Fe-H-K-O-P",
"density": 3.0749785999146857,
"density_atomic": 0.09132017828197672,
"volume": 394.2173644124947,
"volume_molar": 6.594534607022938,
"formula_full": "K4 Fe2 P4 H6 O16 F4",
"formula_reduced": "K2FeP2H3(O4F)2",
"formula_anonymous": "AB2C2D2E3F8",
"energy": -203.5719807,
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"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -186.2199807,
"band_gap": 0.3218999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.720000Z",
"spacegroup": 1
}
]
}