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{
"id": "mp-1233312",
"created_at": "2022-09-04T14:43:59.169284Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.318071 0.258754 -2.321726\n-2.360918 9.207425 -1.398867\n0.223397 -0.057565 9.480173\nSr Mg Te O\n6 1 8 22\ndirect\n0.295802 0.029156 0.107852 Sr\n0.701372 0.965386 0.886045 Sr\n0.889444 0.086911 0.321166 Sr\n0.144785 0.940238 0.683355 Sr\n0.316289 0.542745 0.662977 Sr\n0.744961 0.462841 0.388685 Sr\n0.311160 0.386034 0.316854 Mg\n0.970121 0.387063 0.116108 Te\n0.942779 0.656706 0.809352 Te\n0.967270 0.237344 0.770483 Te\n0.011298 0.754608 0.237717 Te\n0.507454 0.706360 0.065374 Te\n0.500726 0.306607 0.965308 Te\n0.511607 0.800397 0.462043 Te\n0.456758 0.176812 0.501479 Te\n0.978342 0.537871 0.643284 O\n0.059560 0.438782 0.341727 O\n0.464522 0.598201 0.392321 O\n0.493504 0.383723 0.538196 O\n0.800504 0.208312 0.098374 O\n0.189866 0.771120 0.880253 O\n0.701144 0.153230 0.704241 O\n0.317284 0.846968 0.306958 O\n0.397999 0.806212 0.614817 O\n0.617402 0.172203 0.383106 O\n0.024464 0.157303 0.598564 O\n0.996434 0.869604 0.410323 O\n0.449320 0.331390 0.154332 O\n0.571749 0.684072 0.887507 O\n0.583283 0.909259 0.119880 O\n0.415928 0.103132 0.895905 O\n0.974781 0.885768 0.108930 O\n0.024427 0.090667 0.878678 O\n0.238298 0.175293 0.328785 O\n0.829565 0.785932 0.702706 O\n0.727559 0.657323 0.196152 O\n0.297234 0.372999 0.846554 O\n",
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{
"id": "mp-756778",
"created_at": "2022-09-04T14:43:59.171835Z",
"structure_string": "Fe6 O10 F2\n1.0\n5.514901 0.000000 0.000000\n1.465448 5.351484 0.000000\n2.077541 1.522797 6.595474\nFe O F\n6 10 2\ndirect\n0.663917 0.655003 0.840493 Fe\n0.304943 0.360312 0.666892 Fe\n0.695057 0.639688 0.333108 Fe\n0.336083 0.344997 0.159507 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.011078 0.655744 0.664576 O\n0.906846 0.891257 0.296938 O\n0.224679 0.237235 0.962421 O\n0.562470 0.565245 0.627017 O\n0.775321 0.762765 0.037579 O\n0.437530 0.434755 0.372983 O\n0.093154 0.108743 0.703062 O\n0.988922 0.344256 0.335424 O\n0.311322 0.698458 0.994253 O\n0.688678 0.301542 0.005747 O\n0.374852 0.964619 0.331427 F\n0.625148 0.035381 0.668573 F\n",
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"elements": [
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"volume": 194.6515940507545,
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"formula_full": "Fe6 O10 F2",
"formula_reduced": "Fe3O5F",
"formula_anonymous": "AB3C5",
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},
{
"id": "mp-752753",
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"structure_string": "Sb2 O4 F2\n1.0\n2.494469 4.644147 0.000000\n-2.494469 4.644147 0.000000\n0.000000 2.739421 4.556282\nSb O F\n2 4 2\ndirect\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.258131 0.114853 0.244791 O\n0.885147 0.741869 0.255209 O\n0.114853 0.258131 0.744791 O\n0.741869 0.885147 0.755209 O\n0.383788 0.616212 0.750000 F\n0.616212 0.383788 0.250000 F\n",
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"density_atomic": 0.07578187152075445,
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"formula_full": "Sb2 O4 F2",
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{
"id": "mp-757007",
"created_at": "2022-09-04T14:43:59.195915Z",
"structure_string": "Li12 Co4 P4 O20\n1.0\n4.966053 0.000000 0.000000\n0.000000 5.434480 0.000000\n0.000000 0.000000 15.783185\nLi Co P O\n12 4 4 20\ndirect\n0.006874 0.662205 0.595982 Li\n0.006874 0.162205 0.904018 Li\n0.006709 0.668842 0.002598 Li\n0.006709 0.168842 0.497402 Li\n0.491459 0.332265 0.802243 Li\n0.491459 0.832265 0.697757 Li\n0.506874 0.337795 0.404018 Li\n0.506874 0.837795 0.095982 Li\n0.506709 0.331158 0.997402 Li\n0.506709 0.831158 0.502598 Li\n0.991459 0.167735 0.302243 Li\n0.991459 0.667735 0.197757 Li\n0.005709 0.174180 0.703423 Co\n0.005709 0.674180 0.796577 Co\n0.505709 0.325820 0.203423 Co\n0.505709 0.825820 0.296577 Co\n0.000289 0.166436 0.098280 P\n0.000289 0.666436 0.401720 P\n0.500289 0.333564 0.598280 P\n0.500289 0.833564 0.901720 P\n0.103340 0.334918 0.805716 O\n0.103340 0.834918 0.694284 O\n0.107739 0.310182 0.019939 O\n0.107739 0.810182 0.480061 O\n0.101419 0.396249 0.401669 O\n0.101419 0.896249 0.098331 O\n0.095344 0.297929 0.181703 O\n0.095344 0.797929 0.318297 O\n0.184919 0.327942 0.596170 O\n0.184919 0.827942 0.903830 O\n0.603340 0.665082 0.194284 O\n0.603340 0.165082 0.305716 O\n0.607739 0.189818 0.519939 O\n0.607739 0.689818 0.980061 O\n0.601419 0.103751 0.901669 O\n0.601419 0.603751 0.598331 O\n0.595344 0.202071 0.681703 O\n0.595344 0.702071 0.818297 O\n0.684919 0.172058 0.096170 O\n0.684919 0.672058 0.403830 O\n",
"nsites": 40,
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"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.9741110220101508,
"density_atomic": 0.09390657460445971,
"volume": 425.95526637493134,
"volume_molar": 6.412906428932829,
"formula_full": "Li12 Co4 P4 O20",
"formula_reduced": "Li3CoPO5",
"formula_anonymous": "ABC3D5",
"energy": -267.94323665,
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{
"id": "mp-862838",
"created_at": "2022-09-04T14:44:10.337304Z",
"structure_string": "Pm1 Al1 Cu2\n1.0\n0.000000 3.279076 3.279076\n3.279076 0.000000 3.279076\n3.279076 3.279076 0.000000\nPm Al Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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"elements": [
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],
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"formula_full": "Pm1 Al1 Cu2",
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"spacegroup": 225
},
{
"id": "mp-1222864",
"created_at": "2022-09-04T14:43:59.182697Z",
"structure_string": "La1 Pr3 Ga4 O12\n1.0\n7.859511 0.000000 0.000000\n0.000000 5.538512 0.000000\n0.000000 0.002281 5.570123\nLa Pr Ga O\n1 3 4 12\ndirect\n0.500000 0.492098 0.531320 La\n0.500000 0.009332 0.036676 Pr\n0.000000 0.509614 0.462312 Pr\n0.000000 0.991321 0.963007 Pr\n0.249358 0.000110 0.500438 Ga\n0.750398 0.499984 0.999055 Ga\n0.750642 0.000110 0.500438 Ga\n0.249602 0.499984 0.999055 Ga\n0.500000 0.579173 0.985582 O\n0.500000 0.924527 0.483167 O\n0.000000 0.421250 0.017267 O\n0.000000 0.079627 0.517107 O\n0.291278 0.213773 0.786960 O\n0.708631 0.283165 0.284187 O\n0.792636 0.783584 0.215774 O\n0.206320 0.715913 0.715367 O\n0.207364 0.783584 0.215774 O\n0.793680 0.715913 0.715367 O\n0.708722 0.213773 0.786960 O\n0.291369 0.283165 0.284187 O\n",
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"elements": [
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],
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"formula_full": "La1 Pr3 Ga4 O12",
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{
"id": "mp-1173423",
"created_at": "2022-09-04T14:43:59.194167Z",
"structure_string": "Nd2 Th3 O9\n1.0\n-1.989962 1.989962 14.148940\n1.989962 -1.989962 14.148940\n1.989962 1.989962 -14.148940\nNd Th O\n2 3 9\ndirect\n0.443831 0.943831 0.500000 Nd\n0.056169 0.556169 0.500000 Nd\n0.650367 0.150367 0.500000 Th\n0.250000 0.750000 0.500000 Th\n0.849633 0.349633 0.500000 Th\n0.105984 0.105984 0.000000 O\n0.697212 0.697212 0.000000 O\n0.302788 0.302788 0.000000 O\n0.894016 0.894016 0.000000 O\n0.405049 0.405049 0.000000 O\n0.000000 0.000000 0.000000 O\n0.594951 0.594951 0.000000 O\n0.203429 0.203429 0.000000 O\n0.796571 0.796571 0.000000 O\n",
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{
"id": "mp-1223867",
"created_at": "2022-09-04T14:43:59.260455Z",
"structure_string": "K3 I2 Br1\n1.0\n2.475847 -4.288293 0.000000\n2.475847 4.288293 0.000000\n0.000000 0.000000 12.247674\nK I Br\n3 2 1\ndirect\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.151081 K\n0.666667 0.333333 0.848919 K\n0.333333 0.666667 0.673528 I\n0.666667 0.333333 0.326472 I\n0.000000 0.000000 0.000000 Br\n",
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{
"id": "mp-25400",
"created_at": "2022-09-04T14:43:59.411674Z",
"structure_string": "Li4 Ti2 P2 C2 O14\n1.0\n6.399122 0.000000 0.000000\n0.000000 5.114681 0.000000\n0.000000 0.521189 8.581733\nLi Ti P C O\n4 2 2 2 14\ndirect\n0.009095 0.750742 0.779027 Li\n0.990905 0.249258 0.220973 Li\n0.509095 0.249258 0.220973 Li\n0.490905 0.750742 0.779027 Li\n0.750000 0.794575 0.342052 Ti\n0.250000 0.205425 0.657948 Ti\n0.250000 0.712825 0.423315 P\n0.750000 0.287175 0.576685 P\n0.750000 0.731063 0.054061 C\n0.250000 0.268937 0.945939 C\n0.750000 0.530710 0.160201 O\n0.750000 0.961480 0.114213 O\n0.250000 0.469290 0.839799 O\n0.943905 0.182926 0.668353 O\n0.556095 0.182926 0.668353 O\n0.750000 0.181160 0.410715 O\n0.250000 0.818840 0.589285 O\n0.443905 0.817074 0.331647 O\n0.056095 0.817074 0.331647 O\n0.250000 0.408597 0.436646 O\n0.750000 0.700593 0.909343 O\n0.250000 0.299407 0.090657 O\n0.750000 0.591403 0.563354 O\n0.250000 0.038520 0.885787 O\n",
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"formula_full": "Li4 Ti2 P2 C2 O14",
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{
"id": "mp-976903",
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"structure_string": "Na1 Nd3\n1.0\n5.180249 0.000000 0.000000\n0.000000 5.180249 0.000000\n0.000000 0.000000 5.180249\nNa Nd\n1 3\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n",
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{
"id": "mp-1025439",
"created_at": "2022-09-04T14:44:07.200924Z",
"structure_string": "Cs2 Cu2 C4\n1.0\n4.936738 0.000000 0.000000\n0.000000 4.936738 0.000000\n0.000000 0.000000 9.225281\nCs Cu C\n2 2 4\ndirect\n0.500000 0.500000 0.250000 Cs\n0.500000 0.500000 0.750000 Cs\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.372858 0.000000 0.000000 C\n0.627142 0.000000 0.000000 C\n0.000000 0.372858 0.500000 C\n0.000000 0.627142 0.500000 C\n",
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"formula_full": "Cs2 Cu2 C4",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.71144189,
"band_gap": 1.7321,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.207000Z",
"spacegroup": 131
},
{
"id": "mp-1218675",
"created_at": "2022-09-04T14:43:59.196654Z",
"structure_string": "Sr4 Nd1 Mn5 O15\n1.0\n2.742368 8.243758 0.000000\n-2.742368 8.243758 0.000000\n0.000000 1.837870 6.457647\nSr Nd Mn O\n4 1 5 15\ndirect\n0.899454 0.899454 0.899625 Sr\n0.300224 0.300224 0.299461 Sr\n0.699776 0.699776 0.700539 Sr\n0.100546 0.100546 0.100375 Sr\n0.500000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Mn\n0.700376 0.700376 0.199061 Mn\n0.100605 0.100605 0.599736 Mn\n0.899395 0.899395 0.400264 Mn\n0.299624 0.299624 0.800939 Mn\n0.207449 0.695400 0.207374 O\n0.400731 0.887935 0.401883 O\n0.792551 0.304600 0.792626 O\n0.599269 0.112065 0.598117 O\n0.000000 0.500000 0.000000 O\n0.201044 0.201044 0.695494 O\n0.402574 0.402574 0.891784 O\n0.798956 0.798956 0.304506 O\n0.597426 0.597426 0.108216 O\n0.000000 0.000000 0.500000 O\n0.304600 0.792551 0.792626 O\n0.500000 0.000000 0.000000 O\n0.887935 0.400731 0.401883 O\n0.695400 0.207449 0.207374 O\n0.112065 0.599269 0.598117 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"Mn",
"O"
],
"chemical_system": "Mn-Nd-O-Sr",
"density": 5.740616325012522,
"density_atomic": 0.08562187715005132,
"volume": 291.9814518453946,
"volume_molar": 7.033413609288512,
"formula_full": "Sr4 Nd1 Mn5 O15",
"formula_reduced": "Sr4NdMn5O15",
"formula_anonymous": "AB4C5D15",
"energy": -195.69482782,
"energy_per_atom": -7.8277931128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.04982782,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9992382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.603000Z",
"spacegroup": 12
}
]
}