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{
"id": "mp-729272",
"created_at": "2022-09-04T14:48:01.999812Z",
"structure_string": "Tm4 Te10 O26\n1.0\n-6.951211 0.000000 0.000000\n-2.300152 -8.427479 0.000000\n-0.537945 -0.046434 10.681968\nTm Te O\n4 10 26\ndirect\n0.440665 0.475794 0.820406 Tm\n0.550862 0.527371 0.173180 Tm\n0.004884 0.265441 0.753432 Tm\n0.006594 0.741414 0.240426 Tm\n0.269689 0.393315 0.495899 Te\n0.451640 0.901410 0.296726 Te\n0.297952 0.879820 0.975748 Te\n0.720869 0.611838 0.513698 Te\n0.841475 0.189072 0.352980 Te\n0.711402 0.132505 0.027012 Te\n0.155879 0.808574 0.645183 Te\n0.119002 0.357927 0.115082 Te\n0.563037 0.104558 0.702644 Te\n0.883887 0.648359 0.888950 Te\n0.320153 0.730508 0.281116 O\n0.647545 0.011546 0.874433 O\n0.341552 0.512012 0.621900 O\n0.054001 0.811486 0.041535 O\n0.332259 0.223832 0.781894 O\n0.461865 0.193785 0.519935 O\n0.935154 0.977440 0.305535 O\n0.466775 0.678283 0.996243 O\n0.073791 0.010324 0.687876 O\n0.128691 0.484884 0.887412 O\n0.676329 0.774558 0.226471 O\n0.959625 0.653915 0.425539 O\n0.943429 0.172828 0.963733 O\n0.924171 0.730712 0.717715 O\n0.524006 0.326418 0.001660 O\n0.878969 0.507590 0.102399 O\n0.038015 0.358638 0.566032 O\n0.652470 0.486428 0.380752 O\n0.344492 0.989240 0.125202 O\n0.662482 0.258784 0.223016 O\n0.062731 0.271777 0.279314 O\n0.759438 0.509498 0.818407 O\n0.227351 0.508218 0.182487 O\n0.541046 0.808246 0.483870 O\n0.685842 0.267091 0.721157 O\n0.342349 0.739034 0.777463 O\n",
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"formula_full": "Tm4 Te10 O26",
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{
"id": "mp-1025453",
"created_at": "2022-09-04T14:48:02.015291Z",
"structure_string": "Sm2 Si4 Rh2\n1.0\n2.106382 -8.356234 0.000000\n2.106382 8.356234 0.000000\n0.000000 0.000000 4.196766\nSm Si Rh\n2 4 2\ndirect\n0.604344 0.395656 0.250000 Sm\n0.395656 0.604344 0.750000 Sm\n0.961623 0.038377 0.250000 Si\n0.038377 0.961623 0.750000 Si\n0.249521 0.750479 0.250000 Si\n0.750479 0.249521 0.750000 Si\n0.820847 0.179153 0.250000 Rh\n0.179153 0.820847 0.750000 Rh\n",
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"density": 6.9559772812196785,
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"volume": 147.73808944697254,
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"formula_full": "Sm2 Si4 Rh2",
"formula_reduced": "SmSi2Rh",
"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "mp-636105",
"created_at": "2022-09-04T14:48:02.033998Z",
"structure_string": "Mn13 Ga13\n1.0\n7.435890 -0.020397 -2.527531\n-3.528741 6.550552 -2.524585\n-0.008002 -0.009827 7.855815\nMn Ga\n13 13\ndirect\n0.187685 0.187671 0.832986 Mn\n0.823329 0.603821 0.823319 Mn\n0.823354 0.823260 0.603880 Mn\n0.812228 0.166910 0.812278 Mn\n0.176669 0.396307 0.176692 Mn\n0.176832 0.176802 0.396173 Mn\n0.833188 0.187706 0.187787 Mn\n0.166952 0.812271 0.812150 Mn\n0.187633 0.833154 0.187747 Mn\n0.812288 0.812290 0.166857 Mn\n0.603780 0.823149 0.823402 Mn\n0.396038 0.176758 0.176661 Mn\n0.500128 0.500074 0.500002 Mn\n0.540316 0.191760 0.540331 Ga\n0.121060 0.879001 0.499972 Ga\n0.121080 0.500069 0.879096 Ga\n0.878894 0.120975 0.499991 Ga\n0.540340 0.540399 0.191804 Ga\n0.459634 0.808215 0.459659 Ga\n0.499930 0.878862 0.120998 Ga\n0.191723 0.540329 0.540230 Ga\n0.500062 0.120939 0.879027 Ga\n0.459618 0.459690 0.808278 Ga\n0.808301 0.459656 0.459724 Ga\n0.999987 0.000035 0.999951 Ga\n0.878949 0.499894 0.121006 Ga\n",
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"updated_at": "2021-11-28T01:38:24.902000Z",
"spacegroup": 166
},
{
"id": "mp-1220046",
"created_at": "2022-09-04T14:48:02.039415Z",
"structure_string": "Ni11 Ge2 Se4\n1.0\n3.617760 0.000000 0.000000\n0.000000 3.617760 0.000000\n0.000000 0.000000 18.413984\nNi Ge Se\n11 2 4\ndirect\n0.000000 0.500000 0.405853 Ni\n0.500000 0.000000 0.903849 Ni\n0.500000 0.000000 0.405853 Ni\n0.000000 0.500000 0.903849 Ni\n0.500000 0.000000 0.096321 Ni\n0.000000 0.500000 0.596581 Ni\n0.000000 0.500000 0.096321 Ni\n0.500000 0.000000 0.596581 Ni\n0.000000 0.000000 0.501086 Ni\n0.500000 0.500000 0.999888 Ni\n0.500000 0.500000 0.300836 Ni\n0.000000 0.000000 0.999773 Ge\n0.500000 0.500000 0.500236 Ge\n0.000000 0.000000 0.317497 Se\n0.500000 0.500000 0.823281 Se\n0.500000 0.500000 0.176536 Se\n0.000000 0.000000 0.677158 Se\n",
"nsites": 17,
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"chemical_system": "Ge-Ni-Se",
"density": 7.625535392460905,
"density_atomic": 0.07053775846536696,
"volume": 241.00567369668772,
"volume_molar": 8.537471123294605,
"formula_full": "Ni11 Ge2 Se4",
"formula_reduced": "Ni11(GeSe2)2",
"formula_anonymous": "A2B4C11",
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"updated_at": "2021-11-28T01:38:22.927000Z",
"spacegroup": 99
},
{
"id": "mp-975292",
"created_at": "2022-09-04T14:48:10.869038Z",
"structure_string": "Rb1 Mo1 O3\n1.0\n4.052919 0.000000 0.000000\n0.000000 4.052919 0.000000\n0.000000 0.000000 4.052919\nRb Mo O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
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"density": 5.722029564103488,
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"volume": 66.57386524218768,
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"formula_full": "Rb1 Mo1 O3",
"formula_reduced": "RbMoO3",
"formula_anonymous": "ABC3",
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{
"id": "mp-1227555",
"created_at": "2022-09-04T14:48:01.985986Z",
"structure_string": "Bi4 P1 Pd15\n1.0\n18.972884 -2.299712 0.000000\n18.972884 2.299712 0.000000\n18.694135 0.000000 3.973453\nBi P Pd\n4 1 15\ndirect\n0.601525 0.601525 0.601525 Bi\n0.200266 0.200266 0.200266 Bi\n0.799734 0.799734 0.799734 Bi\n0.398475 0.398475 0.398475 Bi\n0.000000 0.000000 0.000000 P\n0.041898 0.041898 0.041898 Pd\n0.449371 0.449371 0.449371 Pd\n0.850570 0.850570 0.850570 Pd\n0.653753 0.653753 0.653753 Pd\n0.250015 0.250015 0.250015 Pd\n0.346247 0.346247 0.346247 Pd\n0.749985 0.749985 0.749985 Pd\n0.149430 0.149430 0.149430 Pd\n0.958102 0.958102 0.958102 Pd\n0.550629 0.550629 0.550629 Pd\n0.700664 0.700664 0.700664 Pd\n0.097630 0.097630 0.097630 Pd\n0.500000 0.500000 0.500000 Pd\n0.299336 0.299336 0.299336 Pd\n0.902370 0.902370 0.902370 Pd\n",
"nsites": 20,
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"formula_full": "Bi4 P1 Pd15",
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{
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"structure_string": "Pr6 Pa2\n1.0\n3.592427 -6.222265 0.000000\n3.592427 6.222265 0.000000\n0.000000 0.000000 5.904271\nPr Pa\n6 2\ndirect\n0.829945 0.170055 0.750000 Pr\n0.340109 0.170055 0.750000 Pr\n0.829945 0.659891 0.750000 Pr\n0.170055 0.829945 0.250000 Pr\n0.659891 0.829945 0.250000 Pr\n0.170055 0.340109 0.250000 Pr\n0.666667 0.333333 0.250000 Pa\n0.333333 0.666667 0.750000 Pa\n",
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{
"id": "mp-1047850",
"created_at": "2022-09-04T14:48:02.105982Z",
"structure_string": "Ba4 Mg4 V4 F28\n1.0\n10.030279 0.000000 0.000000\n0.000000 5.660802 0.000000\n0.000000 0.504155 9.715206\nBa Mg V F\n4 4 4 28\ndirect\n0.320776 0.735545 0.498784 Ba\n0.820776 0.264455 0.001216 Ba\n0.679224 0.264455 0.501216 Ba\n0.179224 0.735545 0.998784 Ba\n0.395893 0.306275 0.810533 Mg\n0.895893 0.693725 0.689467 Mg\n0.104107 0.306275 0.310533 Mg\n0.604107 0.693725 0.189467 Mg\n0.612113 0.806678 0.812019 V\n0.387887 0.193322 0.187981 V\n0.887887 0.806678 0.312019 V\n0.112113 0.193322 0.687981 V\n0.448205 0.884701 0.125420 F\n0.052363 0.627955 0.369508 F\n0.713014 0.525344 0.750807 F\n0.286986 0.474656 0.249193 F\n0.457652 0.111937 0.368167 F\n0.810565 0.742356 0.499100 F\n0.781950 0.973376 0.750389 F\n0.957652 0.888063 0.131833 F\n0.447637 0.627955 0.869508 F\n0.213014 0.474656 0.749193 F\n0.051795 0.884701 0.625420 F\n0.551795 0.115299 0.874580 F\n0.281950 0.026624 0.749611 F\n0.958252 0.613695 0.873458 F\n0.542348 0.888063 0.631833 F\n0.042348 0.111937 0.868167 F\n0.218050 0.026624 0.249611 F\n0.948205 0.115299 0.374580 F\n0.458252 0.386305 0.626542 F\n0.947637 0.372045 0.630492 F\n0.041748 0.386305 0.126542 F\n0.718050 0.973376 0.250389 F\n0.541748 0.613695 0.373458 F\n0.310565 0.257644 0.000900 F\n0.189435 0.257644 0.500900 F\n0.689435 0.742356 0.999100 F\n0.552363 0.372045 0.130492 F\n0.786986 0.525344 0.250807 F\n",
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{
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"created_at": "2022-09-04T14:48:02.185148Z",
"structure_string": "Y3 Si2 Ni2\n1.0\n-2.029008 2.059651 8.491472\n2.029008 -2.059651 8.491472\n2.029008 2.059651 -8.491472\nY Si Ni\n3 2 2\ndirect\n0.180693 0.680693 0.500000 Y\n0.819307 0.319307 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.362251 0.862251 0.500000 Si\n0.637749 0.137749 0.500000 Si\n0.430396 0.430396 0.000000 Ni\n0.569604 0.569604 0.000000 Ni\n",
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{
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"structure_string": "Lu4 Ni2 C5\n1.0\n3.517723 0.000000 0.000000\n0.000000 3.647075 0.000000\n0.000000 0.000000 11.384960\nLu Ni C\n4 2 5\ndirect\n0.500000 0.502291 0.202139 Lu\n0.500000 0.502291 0.797861 Lu\n0.500000 0.209736 0.500000 Lu\n0.000000 0.000039 0.000000 Lu\n0.000000 0.699003 0.384670 Ni\n0.000000 0.699003 0.615330 Ni\n0.000000 0.998819 0.227545 C\n0.000000 0.998819 0.772455 C\n0.000000 0.199553 0.332090 C\n0.000000 0.199553 0.667910 C\n0.500000 0.492393 0.000000 C\n",
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{
"id": "mp-1214948",
"created_at": "2022-09-04T14:48:02.734903Z",
"structure_string": "Al8 Pb8 F40\n1.0\n-7.243648 7.243648 3.629785\n7.243648 -7.243648 3.629785\n7.243648 7.243648 -3.629785\nAl Pb F\n8 8 40\ndirect\n0.716994 0.716994 0.000000 Al\n0.314529 0.798436 0.155306 Al\n0.643129 0.159223 0.844694 Al\n0.798436 0.643129 0.483906 Al\n0.159223 0.314529 0.516094 Al\n0.221292 0.221292 0.000000 Al\n0.972732 0.472732 0.500000 Al\n0.472732 0.972732 0.500000 Al\n0.036803 0.758931 0.828107 Pb\n0.930824 0.208695 0.171893 Pb\n0.758931 0.930824 0.722129 Pb\n0.208695 0.036803 0.277871 Pb\n0.238889 0.553172 0.830818 Pb\n0.722354 0.408070 0.169182 Pb\n0.553172 0.722354 0.314283 Pb\n0.408070 0.238889 0.685717 Pb\n0.090750 0.697391 0.184228 F\n0.513162 0.906522 0.815772 F\n0.697391 0.513162 0.606640 F\n0.906522 0.090750 0.393360 F\n0.723064 0.223064 0.500000 F\n0.223064 0.723064 0.500000 F\n0.468306 0.468306 0.000000 F\n0.203610 0.555671 0.140861 F\n0.414809 0.062749 0.859139 F\n0.555671 0.414809 0.352060 F\n0.062749 0.203610 0.647940 F\n0.217518 0.727933 0.979885 F\n0.748048 0.237632 0.020115 F\n0.727933 0.748048 0.510416 F\n0.237632 0.217518 0.489584 F\n0.761711 0.403556 0.854615 F\n0.548941 0.907096 0.145385 F\n0.403556 0.548941 0.641845 F\n0.907096 0.761711 0.358155 F\n0.968523 0.968523 0.000000 F\n0.039825 0.583573 0.673814 F\n0.909759 0.366011 0.326186 F\n0.583573 0.909759 0.543748 F\n0.366011 0.039825 0.456252 F\n0.099372 0.263320 0.934080 F\n0.329240 0.165292 0.065920 F\n0.263320 0.329240 0.163947 F\n0.165292 0.099372 0.836053 F\n0.416566 0.860544 0.333656 F\n0.526887 0.082910 0.666344 F\n0.860544 0.526887 0.443977 F\n0.082910 0.416566 0.556023 F\n0.839238 0.677327 0.071626 F\n0.605701 0.767612 0.928374 F\n0.677327 0.605701 0.838089 F\n0.767612 0.839238 0.161911 F\n0.854693 0.242537 0.807650 F\n0.434887 0.047043 0.192350 F\n0.242537 0.434887 0.387844 F\n0.047043 0.854693 0.612156 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"Pb",
"F"
],
"chemical_system": "Al-F-Pb",
"density": 5.739954541528681,
"density_atomic": 0.07350763636321218,
"volume": 761.8256111963069,
"volume_molar": 8.192537616423557,
"formula_full": "Al8 Pb8 F40",
"formula_reduced": "AlPbF5",
"formula_anonymous": "ABC5",
"energy": -324.4685602,
"energy_per_atom": -5.794081432142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.9885602,
"band_gap": 5.2623,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002852,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.027000Z",
"spacegroup": 79
},
{
"id": "mp-1176171",
"created_at": "2022-09-04T14:48:02.835474Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.010572 0.000000 0.000000\n0.405291 9.869912 0.000000\n0.374692 2.049025 9.741359\nLi Mn Co O\n9 2 5 16\ndirect\n0.998425 0.255364 0.122629 Li\n0.494952 0.747132 0.124784 Li\n0.504792 0.251165 0.376989 Li\n0.003166 0.745776 0.376761 Li\n0.003606 0.254884 0.623158 Li\n0.498874 0.742876 0.625951 Li\n0.501944 0.258494 0.871647 Li\n0.994072 0.744611 0.878048 Li\n0.000095 0.500280 0.749885 Li\n0.991382 0.001751 0.997398 Mn\n0.505200 0.000215 0.252748 Mn\n0.499606 0.499083 0.990754 Co\n0.999860 0.499702 0.250242 Co\n0.006941 0.998000 0.501727 Co\n0.500431 0.500808 0.509003 Co\n0.489792 0.998792 0.746245 Co\n0.525979 0.116800 0.067583 O\n0.030180 0.614131 0.071233 O\n0.034891 0.115007 0.321819 O\n0.491448 0.610097 0.323001 O\n0.536604 0.112412 0.565428 O\n0.022011 0.614417 0.557920 O\n0.987065 0.117513 0.813884 O\n0.501341 0.615584 0.833128 O\n0.508306 0.389386 0.177497 O\n0.969370 0.882495 0.183882 O\n0.968484 0.385752 0.429063 O\n0.484261 0.887204 0.437792 O\n0.498290 0.384570 0.666511 O\n0.005867 0.884551 0.681709 O\n0.979335 0.385695 0.941878 O\n0.463428 0.885451 0.929704 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.147691315527648,
"density_atomic": 0.11055238872477326,
"volume": 289.45552754781176,
"volume_molar": 5.447318533290563,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.57323555,
"energy_per_atom": -6.4866636109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.05523555,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.098000Z",
"spacegroup": 1
}
]
}