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{
"id": "mp-1216576",
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"structure_string": "V2 Cr2 Fe1\n1.0\n0.000000 2.046351 10.238432\n1.460460 0.000000 10.238432\n1.460460 2.046351 0.000000\nV Cr Fe\n2 2 1\ndirect\n0.797139 0.797139 0.202861 V\n0.403661 0.403661 0.596339 V\n0.599855 0.599855 0.400145 Cr\n0.195919 0.195919 0.804081 Cr\n0.003426 0.003426 0.996574 Fe\n",
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{
"id": "mp-723540",
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"structure_string": "K12 Bi2 H6 Cl16 F8\n1.0\n4.626298 -8.012983 0.000000\n4.626298 8.012983 0.000000\n0.000000 0.000000 14.667976\nK Bi H Cl F\n12 2 6 16 8\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.178904 0.357808 0.250000 K\n0.642192 0.821096 0.250000 K\n0.178904 0.821096 0.250000 K\n0.821096 0.642192 0.750000 K\n0.357808 0.178904 0.750000 K\n0.821096 0.178904 0.750000 K\n0.000000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.421695 0.843391 0.750000 H\n0.156609 0.578305 0.750000 H\n0.421695 0.578305 0.750000 H\n0.578305 0.156609 0.250000 H\n0.843391 0.421695 0.250000 H\n0.578305 0.421695 0.250000 H\n0.139892 0.860108 0.892645 Cl\n0.139892 0.279783 0.892645 Cl\n0.720217 0.860108 0.892645 Cl\n0.860108 0.139892 0.107355 Cl\n0.860108 0.720217 0.107355 Cl\n0.279783 0.139892 0.107355 Cl\n0.860108 0.139892 0.392645 Cl\n0.860108 0.720217 0.392645 Cl\n0.279783 0.139892 0.392645 Cl\n0.139892 0.860108 0.607355 Cl\n0.139892 0.279783 0.607355 Cl\n0.720217 0.860108 0.607355 Cl\n0.333333 0.666667 0.106510 Cl\n0.666667 0.333333 0.893490 Cl\n0.666667 0.333333 0.606510 Cl\n0.333333 0.666667 0.393490 Cl\n0.333333 0.666667 0.750000 F\n0.666667 0.333333 0.250000 F\n0.484392 0.968785 0.750000 F\n0.031215 0.515608 0.750000 F\n0.484392 0.515608 0.750000 F\n0.515608 0.031215 0.250000 F\n0.968785 0.484392 0.250000 F\n0.515608 0.484392 0.250000 F\n",
"nsites": 44,
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"volume": 1087.4968604678688,
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"formula_full": "K12 Bi2 H6 Cl16 F8",
"formula_reduced": "K6BiH3(Cl2F)4",
"formula_anonymous": "AB3C4D6E8",
"energy": -179.49229874,
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"updated_at": "2021-11-28T01:37:24.399000Z",
"spacegroup": 194
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{
"id": "mp-1191043",
"created_at": "2022-09-04T14:46:11.231361Z",
"structure_string": "Ba2 Mn4 O16\n1.0\n0.000000 8.752327 3.634547\n0.000000 -8.752327 3.634547\n6.860725 0.000000 -3.634547\nBa Mn O\n2 4 16\ndirect\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.949844 0.050156 0.500000 Mn\n0.800156 0.199844 0.000000 Mn\n0.550156 0.449844 0.500000 Mn\n0.199844 0.800156 0.000000 Mn\n0.648840 0.154399 0.806381 O\n0.845601 0.351160 0.193619 O\n0.101160 0.095601 0.693619 O\n0.904399 0.898840 0.306381 O\n0.157542 0.651982 0.806381 O\n0.348018 0.842458 0.193619 O\n0.592458 0.598018 0.693619 O\n0.401982 0.407542 0.306381 O\n0.718981 0.929404 0.505521 O\n0.070596 0.281019 0.494479 O\n0.031019 0.320596 0.994479 O\n0.679404 0.968981 0.005521 O\n0.786540 0.576117 0.505521 O\n0.423883 0.213460 0.494479 O\n0.963460 0.673883 0.994479 O\n0.326117 0.036540 0.005521 O\n",
"nsites": 22,
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"volume": 436.48953107529195,
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"formula_full": "Ba2 Mn4 O16",
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"updated_at": "2021-11-28T01:37:21.429000Z",
"spacegroup": 70
},
{
"id": "mp-556551",
"created_at": "2022-09-04T14:46:11.237482Z",
"structure_string": "Gd4 Se4 Cl4 O12\n1.0\n7.122219 0.000000 0.000000\n0.000000 7.371685 0.000000\n0.000000 0.000000 8.979090\nGd Se Cl O\n4 4 4 12\ndirect\n0.250000 0.108191 0.539735 Gd\n0.750000 0.391809 0.039735 Gd\n0.750000 0.891809 0.460265 Gd\n0.250000 0.608191 0.960265 Gd\n0.750000 0.289314 0.631935 Se\n0.750000 0.789314 0.868065 Se\n0.250000 0.210686 0.131935 Se\n0.250000 0.710686 0.368065 Se\n0.750000 0.554159 0.318829 Cl\n0.250000 0.945841 0.818829 Cl\n0.750000 0.054159 0.181171 Cl\n0.250000 0.445841 0.681171 Cl\n0.926051 0.642864 0.932594 O\n0.926051 0.142864 0.567406 O\n0.750000 0.747664 0.681564 O\n0.573949 0.142864 0.567406 O\n0.750000 0.247664 0.818436 O\n0.426051 0.357136 0.067406 O\n0.073949 0.357136 0.067406 O\n0.073949 0.857136 0.432594 O\n0.426051 0.857136 0.432594 O\n0.250000 0.252336 0.318436 O\n0.250000 0.752336 0.181564 O\n0.573949 0.642864 0.932594 O\n",
"nsites": 24,
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"elements": [
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"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Gd-O-Se",
"density": 4.50385704114268,
"density_atomic": 0.05090926469784525,
"volume": 471.4269621147329,
"volume_molar": 11.829164682975454,
"formula_full": "Gd4 Se4 Cl4 O12",
"formula_reduced": "GdSeClO3",
"formula_anonymous": "ABCD3",
"energy": -196.0661879,
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"updated_at": "2021-11-28T01:37:26.101000Z",
"spacegroup": 62
},
{
"id": "mp-26731",
"created_at": "2022-09-04T14:46:11.245758Z",
"structure_string": "Li4 V2 P4 O14\n1.0\n-5.039615 0.000000 0.000000\n-0.228932 6.966335 0.000000\n-0.305552 3.278179 -7.745189\nLi V P O\n4 2 4 14\ndirect\n0.228868 0.798893 0.560370 Li\n0.288682 0.834461 0.001664 Li\n0.711318 0.165539 0.998336 Li\n0.771132 0.201107 0.439630 Li\n0.244123 0.222967 0.723125 V\n0.755877 0.777033 0.276875 V\n0.221666 0.115517 0.179418 P\n0.279554 0.449740 0.306272 P\n0.720446 0.550260 0.693728 P\n0.778334 0.884483 0.820582 P\n0.079388 0.915412 0.781100 O\n0.137681 0.291322 0.465499 O\n0.126765 0.655819 0.220013 O\n0.285147 0.349094 0.160338 O\n0.302718 0.124281 0.999274 O\n0.393952 0.958768 0.320807 O\n0.427778 0.521401 0.666950 O\n0.572222 0.478599 0.333050 O\n0.606048 0.041232 0.679193 O\n0.697282 0.875719 0.000726 O\n0.714853 0.650906 0.839662 O\n0.873235 0.344181 0.779987 O\n0.862319 0.708678 0.534501 O\n0.920612 0.084588 0.218900 O\n",
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"elements": [
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"P",
"O"
],
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"density_atomic": 0.08826276057648413,
"volume": 271.9153564113009,
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"formula_full": "Li4 V2 P4 O14",
"formula_reduced": "Li2VP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -180.39394118,
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"updated_at": "2021-11-28T01:37:21.846000Z",
"spacegroup": 2
},
{
"id": "mp-1518996",
"created_at": "2022-09-04T14:46:11.402033Z",
"structure_string": "K1 La1 Sn2 O6\n1.0\n0.000000 -4.098759 -4.098759\n4.098759 0.000000 -4.098759\n4.098759 -4.098759 0.000000\nK La Sn O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
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"chemical_system": "K-La-O-Sn",
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"volume": 137.71687062217015,
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"formula_full": "K1 La1 Sn2 O6",
"formula_reduced": "KLa(SnO3)2",
"formula_anonymous": "ABC2D6",
"energy": -68.01732661,
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"spacegroup": 225
},
{
"id": "mp-862959",
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"structure_string": "Pm1 Rh3\n1.0\n4.114822 0.000000 0.000000\n0.000000 4.114822 0.000000\n0.000000 0.000000 4.114822\nPm Rh\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
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{
"id": "mp-1209969",
"created_at": "2022-09-04T14:46:11.199080Z",
"structure_string": "Na1 Ho1 Pd6 O8\n1.0\n5.828064 0.000000 0.000000\n0.000000 5.828064 0.000000\n0.000000 0.000000 5.828064\nNa Ho Pd O\n1 1 6 8\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ho\n0.250739 0.000000 0.500000 Pd\n0.749261 0.000000 0.500000 Pd\n0.500000 0.250739 0.000000 Pd\n0.500000 0.749261 0.000000 Pd\n0.000000 0.500000 0.250739 Pd\n0.000000 0.500000 0.749261 Pd\n0.239241 0.239241 0.239241 O\n0.760759 0.760759 0.760759 O\n0.760759 0.760759 0.239241 O\n0.760759 0.239241 0.760759 O\n0.239241 0.239241 0.760759 O\n0.239241 0.760759 0.239241 O\n0.239241 0.760759 0.760759 O\n0.760759 0.239241 0.239241 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 8.0061302124806,
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"volume": 197.95794501574278,
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"formula_full": "Na1 Ho1 Pd6 O8",
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"energy": -99.7067459,
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{
"id": "mp-581681",
"created_at": "2022-09-04T14:46:11.203352Z",
"structure_string": "Ca42 Mn8 Sb36\n1.0\n8.387551 8.760402 0.000000\n-8.387551 8.760402 0.000000\n0.000000 0.604680 17.071790\nCa Mn Sb\n42 8 36\ndirect\n0.678528 0.004602 0.936048 Ca\n0.504945 0.773156 0.557693 Ca\n0.321472 0.995398 0.063952 Ca\n0.773156 0.504945 0.557693 Ca\n0.075621 0.432419 0.256484 Ca\n0.574647 0.259225 0.850278 Ca\n0.420512 0.750097 0.354393 Ca\n0.099143 0.757459 0.341609 Ca\n0.269239 0.508178 0.076586 Ca\n0.432419 0.075621 0.256484 Ca\n0.757459 0.099143 0.341609 Ca\n0.242541 0.900857 0.658391 Ca\n0.226844 0.495055 0.442307 Ca\n0.822538 0.071174 0.118188 Ca\n0.900857 0.242541 0.658391 Ca\n0.740775 0.425353 0.149722 Ca\n0.990081 0.242269 0.443068 Ca\n0.071174 0.822538 0.118188 Ca\n0.757731 0.009919 0.556932 Ca\n0.567581 0.924379 0.743516 Ca\n0.903572 0.903572 0.755074 Ca\n0.495055 0.226844 0.442307 Ca\n0.259225 0.574647 0.850278 Ca\n0.249903 0.579488 0.645607 Ca\n0.750097 0.420512 0.354393 Ca\n0.995398 0.321472 0.063952 Ca\n0.009919 0.757731 0.556932 Ca\n0.425353 0.740775 0.149722 Ca\n0.177462 0.928826 0.881812 Ca\n0.508178 0.269239 0.076586 Ca\n0.766276 0.766276 0.411758 Ca\n0.004602 0.678528 0.936048 Ca\n0.730761 0.491822 0.923414 Ca\n0.753177 0.753177 0.076862 Ca\n0.246823 0.246823 0.923138 Ca\n0.928826 0.177462 0.881812 Ca\n0.242269 0.990081 0.443068 Ca\n0.924379 0.567581 0.743516 Ca\n0.096428 0.096428 0.244926 Ca\n0.233724 0.233724 0.588242 Ca\n0.491822 0.730761 0.923414 Ca\n0.579488 0.249903 0.645607 Ca\n0.123220 0.348461 0.749182 Mn\n0.501862 0.501862 0.704966 Mn\n0.876780 0.651539 0.250818 Mn\n0.657725 0.657725 0.741903 Mn\n0.348461 0.123220 0.749182 Mn\n0.498138 0.498138 0.295034 Mn\n0.342275 0.342275 0.258097 Mn\n0.651539 0.876780 0.250818 Mn\n0.075479 0.075479 0.035232 Sb\n0.924521 0.924521 0.964768 Sb\n0.746367 0.746367 0.873993 Sb\n0.430937 0.712763 0.739078 Sb\n0.761386 0.761386 0.616421 Sb\n0.287237 0.569063 0.260922 Sb\n0.119608 0.119608 0.757206 Sb\n0.039570 0.424915 0.889626 Sb\n0.450291 0.450291 0.933471 Sb\n0.712763 0.430937 0.739078 Sb\n0.744427 0.255573 0.500000 Sb\n0.575085 0.960430 0.110374 Sb\n0.238614 0.238614 0.383579 Sb\n0.100484 0.739378 0.756521 Sb\n0.036035 0.036035 0.577718 Sb\n0.255176 0.744824 0.000000 Sb\n0.436554 0.048385 0.600558 Sb\n0.880392 0.880392 0.242794 Sb\n0.899516 0.260622 0.243479 Sb\n0.739378 0.100484 0.756521 Sb\n0.563554 0.563554 0.441334 Sb\n0.350343 0.350343 0.748707 Sb\n0.436446 0.436446 0.558666 Sb\n0.549709 0.549709 0.066529 Sb\n0.255573 0.744427 0.500000 Sb\n0.744824 0.255176 0.000000 Sb\n0.253633 0.253633 0.126007 Sb\n0.649657 0.649657 0.251293 Sb\n0.569063 0.287237 0.260922 Sb\n0.260622 0.899516 0.243479 Sb\n0.960430 0.575085 0.110374 Sb\n0.563446 0.951615 0.399442 Sb\n0.963965 0.963965 0.422282 Sb\n0.048385 0.436554 0.600558 Sb\n0.424915 0.039570 0.889626 Sb\n0.951615 0.563446 0.399442 Sb\n",
"nsites": 86,
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"elements": [
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],
"chemical_system": "Ca-Mn-Sb",
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"volume": 2508.812847865267,
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"formula_full": "Ca42 Mn8 Sb36",
"formula_reduced": "Ca21(Mn2Sb9)2",
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{
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