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{
"id": "mp-1223547",
"created_at": "2022-09-04T14:47:27.489829Z",
"structure_string": "K1 Mg3 Ga1 Si3 H2 O12\n1.0\n-5.359960 0.000000 0.000000\n2.675300 4.652541 0.000000\n-0.876202 -1.565783 -10.432463\nK Mg Ga Si H O\n1 3 1 3 2 12\ndirect\n0.999589 0.006364 0.019295 K\n0.334603 0.162926 0.495569 Mg\n0.665305 0.829420 0.496068 Mg\n0.000969 0.502955 0.495758 Mg\n0.665847 0.409124 0.231650 Ga\n0.333863 0.741132 0.225222 Si\n0.331483 0.589411 0.765768 Si\n0.664900 0.252768 0.765645 Si\n0.999938 0.108145 0.311792 H\n0.008696 0.903440 0.695731 H\n0.999127 0.135674 0.405014 O\n0.006712 0.871898 0.602900 O\n0.022526 0.470317 0.168596 O\n0.998136 0.465727 0.823985 O\n0.664111 0.466370 0.406614 O\n0.334518 0.794721 0.385485 O\n0.330467 0.542055 0.611074 O\n0.663785 0.196384 0.610991 O\n0.585166 0.662386 0.167514 O\n0.392443 0.032069 0.167744 O\n0.473822 0.415532 0.822136 O\n0.523992 0.941181 0.825450 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.08456371814944305,
"volume": 260.1588539557954,
"volume_molar": 7.121423811282195,
"formula_full": "K1 Mg3 Ga1 Si3 H2 O12",
"formula_reduced": "KMg3GaSi3(HO6)2",
"formula_anonymous": "ABC2D3E3F12",
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"spacegroup": 1
},
{
"id": "mp-1213270",
"created_at": "2022-09-04T14:47:27.497788Z",
"structure_string": "Cs2 Nd2 Mo4 O16\n1.0\n5.175140 0.000000 0.000000\n0.000000 8.521948 0.000000\n0.000000 0.307402 9.946329\nCs Nd Mo O\n2 2 4 16\ndirect\n0.468112 0.750000 0.500000 Cs\n0.531888 0.250000 0.500000 Cs\n0.504405 0.750000 0.000000 Nd\n0.495595 0.250000 0.000000 Nd\n0.977582 0.492129 0.193399 Mo\n0.022418 0.507871 0.806601 Mo\n0.977582 0.007871 0.806601 Mo\n0.022418 0.992129 0.193399 Mo\n0.888320 0.984013 0.354974 O\n0.111680 0.015987 0.645026 O\n0.888320 0.515987 0.645026 O\n0.111680 0.484013 0.354974 O\n0.766513 0.324084 0.182219 O\n0.233487 0.675916 0.817781 O\n0.766513 0.175916 0.817781 O\n0.233487 0.824084 0.182219 O\n0.753999 0.996777 0.068927 O\n0.246001 0.003223 0.931073 O\n0.753999 0.503223 0.931073 O\n0.246001 0.496777 0.068927 O\n0.766318 0.661115 0.184755 O\n0.233682 0.338885 0.815245 O\n0.766318 0.838885 0.815245 O\n0.233682 0.161115 0.184755 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Nd",
"Mo",
"O"
],
"chemical_system": "Cs-Mo-Nd-O",
"density": 4.520079766666164,
"density_atomic": 0.05471261070058928,
"volume": 438.65572658081015,
"volume_molar": 11.0068605443738,
"formula_full": "Cs2 Nd2 Mo4 O16",
"formula_reduced": "CsNd(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -194.60399857,
"energy_per_atom": -8.108499940416666,
"energy_above_hull": null,
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"energy_uncorrected": -170.80399857,
"band_gap": 3.6679,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.987000Z",
"spacegroup": 13
},
{
"id": "mp-1100536",
"created_at": "2022-09-04T14:47:27.525937Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.086499 0.000000 0.000000\n0.599782 5.300059 0.000000\n1.831148 0.365747 10.995913\nLi Mn O\n9 7 16\ndirect\n0.319304 0.241104 0.686443 Li\n0.420910 0.753485 0.558676 Li\n0.182324 0.750293 0.811950 Li\n0.064375 0.253142 0.938295 Li\n0.935625 0.746858 0.061705 Li\n0.817676 0.249707 0.188050 Li\n0.680696 0.758896 0.313557 Li\n0.579090 0.246515 0.441324 Li\n0.000000 0.500000 0.500000 Li\n0.875316 0.999546 0.623715 Mn\n0.124684 0.000454 0.376285 Mn\n0.248652 0.499495 0.253529 Mn\n0.374570 0.999741 0.125734 Mn\n0.500000 0.500000 0.000000 Mn\n0.625430 0.000259 0.874266 Mn\n0.751348 0.500505 0.746471 Mn\n0.548879 0.892032 0.718908 O\n0.682588 0.341100 0.603156 O\n0.419708 0.394925 0.844655 O\n0.294681 0.897012 0.970523 O\n0.171511 0.394249 0.096026 O\n0.044603 0.890909 0.223045 O\n0.946444 0.339123 0.344040 O\n0.798670 0.896987 0.471001 O\n0.053556 0.660877 0.655960 O\n0.201330 0.103013 0.528999 O\n0.955397 0.109091 0.776955 O\n0.828489 0.605751 0.903974 O\n0.705319 0.102988 0.029477 O\n0.580292 0.605075 0.155345 O\n0.451121 0.107968 0.281092 O\n0.317412 0.658900 0.396844 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.938123627227351,
"density_atomic": 0.10794909746544609,
"volume": 296.43601244783935,
"volume_molar": 5.578685604043752,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -229.07462991,
"energy_per_atom": -7.1585821846875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -206.40662991,
"band_gap": 0.9337,
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"is_magnetic": true,
"total_magnetization": 25.99816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.209000Z",
"spacegroup": 2
},
{
"id": "mp-1076508",
"created_at": "2022-09-04T14:47:27.529919Z",
"structure_string": "La4 Cr4 O10\n1.0\n-2.778733 2.877519 7.945182\n2.778733 -2.877519 7.945182\n2.778733 2.877519 -7.945182\nLa Cr O\n4 4 10\ndirect\n0.892025 0.385369 0.512056 La\n0.107975 0.620030 0.493344 La\n0.373314 0.885369 0.493344 La\n0.626686 0.120030 0.512056 La\n0.000000 0.008823 0.008823 Cr\n0.500000 0.508823 0.008823 Cr\n0.742510 0.745752 0.988262 Cr\n0.257490 0.245752 0.003241 Cr\n0.276221 0.277203 0.509368 O\n0.723779 0.233147 0.000983 O\n0.267835 0.777203 0.000983 O\n0.732165 0.733147 0.509368 O\n0.953300 0.898113 0.101879 O\n0.046700 0.148578 0.944813 O\n0.296235 0.398113 0.944813 O\n0.703765 0.648578 0.101879 O\n0.626394 0.346984 0.473378 O\n0.373606 0.846984 0.720590 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Cr",
"O"
],
"chemical_system": "Cr-La-O",
"density": 6.035375469307941,
"density_atomic": 0.07083430629831654,
"volume": 254.11415655280854,
"volume_molar": 8.501728999276052,
"formula_full": "La4 Cr4 O10",
"formula_reduced": "La2Cr2O5",
"formula_anonymous": "A2B2C5",
"energy": -159.61770387,
"energy_per_atom": -8.867650215000001,
"energy_above_hull": null,
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"energy_uncorrected": -144.75170387,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:14.227000Z",
"spacegroup": 46
},
{
"id": "mp-1191088",
"created_at": "2022-09-04T14:47:27.533256Z",
"structure_string": "Rh2 C8 N2 Cl8 O4\n1.0\n6.379039 0.000000 0.000000\n0.000000 8.532321 0.000000\n0.000000 0.000000 9.223942\nRh C N Cl O\n2 8 2 8 4\ndirect\n0.500000 0.500000 0.950002 Rh\n0.000000 0.000000 0.049998 Rh\n0.500000 0.894905 0.439167 C\n0.500000 0.105095 0.439167 C\n0.000000 0.605095 0.560833 C\n0.000000 0.394905 0.560833 C\n0.320798 0.000000 0.460543 C\n0.679202 0.000000 0.460543 C\n0.179202 0.500000 0.539457 C\n0.820798 0.500000 0.539457 C\n0.500000 0.000000 0.585998 N\n0.000000 0.500000 0.414002 N\n0.500000 0.500000 0.534014 Cl\n0.000000 0.000000 0.465986 Cl\n0.500000 0.500000 0.191373 Cl\n0.000000 0.000000 0.808627 Cl\n0.500000 0.777689 0.942292 Cl\n0.500000 0.222311 0.942292 Cl\n0.000000 0.722311 0.057708 Cl\n0.000000 0.277689 0.057708 Cl\n0.758324 0.500000 0.889542 O\n0.241676 0.500000 0.889542 O\n0.741676 0.000000 0.110458 O\n0.258324 0.000000 0.110458 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-Rh",
"density": 2.2409885943689414,
"density_atomic": 0.04780488028546476,
"volume": 502.04079283715487,
"volume_molar": 12.597334673863946,
"formula_full": "Rh2 C8 N2 Cl8 O4",
"formula_reduced": "RhC4N(Cl2O)2",
"formula_anonymous": "ABC2D4E4",
"energy": -126.78897466,
"energy_per_atom": -5.282873944166666,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:10.284000Z",
"spacegroup": 59
},
{
"id": "mp-1022955",
"created_at": "2022-09-04T14:47:27.533942Z",
"structure_string": "Mg12 Mn2 W2\n1.0\n4.874803 0.000000 0.000000\n0.000000 5.859992 0.000000\n0.000000 0.000000 10.828578\nMg Mn W\n12 2 2\ndirect\n0.500000 0.749753 0.922542 Mg\n0.500000 0.250247 0.922542 Mg\n0.000000 0.243427 0.586021 Mg\n0.000000 0.756573 0.586021 Mg\n0.000000 0.500000 0.819236 Mg\n0.000000 0.000000 0.822120 Mg\n0.500000 0.249753 0.422542 Mg\n0.500000 0.750247 0.422542 Mg\n0.000000 0.743427 0.086021 Mg\n0.000000 0.256573 0.086021 Mg\n0.000000 0.000000 0.319236 Mg\n0.000000 0.500000 0.322120 Mg\n0.500000 0.500000 0.666836 Mn\n0.500000 0.000000 0.166836 Mn\n0.500000 0.000000 0.674680 W\n0.500000 0.500000 0.174680 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mn",
"W"
],
"chemical_system": "Mg-Mn-W",
"density": 4.129257206584801,
"density_atomic": 0.051724280787504726,
"volume": 309.3324789905091,
"volume_molar": 11.64277331325368,
"formula_full": "Mg12 Mn2 W2",
"formula_reduced": "Mg6MnW",
"formula_anonymous": "ABC6",
"energy": -57.7044436,
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"updated_at": "2021-11-28T01:38:14.229000Z",
"spacegroup": 38
},
{
"id": "mp-1186112",
"created_at": "2022-09-04T14:47:27.539764Z",
"structure_string": "Ni1 Pt1 O3\n1.0\n3.954440 0.000000 0.000000\n0.000000 3.954440 0.000000\n0.000000 0.000000 3.954440\nNi Pt O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"volume": 61.83793399368838,
"volume_molar": 7.4479348563516075,
"formula_full": "Ni1 Pt1 O3",
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"formula_anonymous": "ABC3",
"energy": -25.699115150000004,
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"updated_at": "2021-11-28T01:38:10.834000Z",
"spacegroup": 221
},
{
"id": "mp-1226487",
"created_at": "2022-09-04T14:47:27.544148Z",
"structure_string": "Co3 Ni6 S8\n1.0\n-4.966278 -0.002927 -4.960959\n4.966278 -4.960959 -0.002927\n-4.966278 -4.960959 -0.002927\nCo Ni S\n3 6 8\ndirect\n0.000000 0.502976 0.497024 Co\n0.249920 0.125549 0.624530 Co\n0.750080 0.125549 0.124371 Co\n0.745582 0.618664 0.126918 Ni\n0.254418 0.127500 0.126918 Ni\n0.748359 0.873799 0.377842 Ni\n0.251641 0.873799 0.874560 Ni\n0.251480 0.376990 0.874491 Ni\n0.748520 0.874029 0.874491 Ni\n0.524515 0.261804 0.733103 S\n0.005092 0.742381 0.733103 S\n0.000000 0.261325 0.738675 S\n0.475485 0.742381 0.262711 S\n0.994908 0.261804 0.262711 S\n0.000000 0.736899 0.263101 S\n0.500000 0.244967 0.255033 S\n0.500000 0.749582 0.750418 S\n",
"nsites": 17,
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"elements": [
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"Ni",
"S"
],
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"density": 5.335708237933371,
"density_atomic": 0.06954353690653493,
"volume": 244.45118491525164,
"volume_molar": 8.659526144167259,
"formula_full": "Co3 Ni6 S8",
"formula_reduced": "Co3(Ni3S4)2",
"formula_anonymous": "A3B6C8",
"energy": -100.05488141,
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"updated_at": "2021-11-28T01:38:09.348000Z",
"spacegroup": 44
},
{
"id": "mp-1239220",
"created_at": "2022-09-04T14:47:27.551097Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n6.514298 -0.022431 0.575677\n-0.079431 7.433970 1.157542\n-0.011319 -0.038425 12.452437\nZr Cr Cu S\n4 4 4 16\ndirect\n0.139297 0.702175 0.699867 Zr\n0.858299 0.289012 0.302584 Zr\n0.768331 0.110885 0.997630 Zr\n0.365876 0.564788 0.296463 Zr\n0.242524 0.881289 0.999247 Cr\n0.633754 0.439273 0.703959 Cr\n0.374934 0.044774 0.293075 Cr\n0.635321 0.959462 0.701102 Cr\n0.125644 0.199219 0.702544 Cu\n0.872251 0.803640 0.294662 Cu\n0.256645 0.371850 0.993229 Cu\n0.746477 0.631814 0.000059 Cu\n0.101420 0.655487 0.897775 S\n0.893664 0.360013 0.105177 S\n0.114099 0.145411 0.891705 S\n0.911173 0.842352 0.107214 S\n0.176149 0.795636 0.374123 S\n0.808843 0.219019 0.638149 S\n0.199570 0.271061 0.376567 S\n0.788450 0.713658 0.635017 S\n0.322252 0.982920 0.630792 S\n0.677360 0.012635 0.375215 S\n0.324195 0.451178 0.631820 S\n0.696378 0.544082 0.377310 S\n0.386379 0.093366 0.105651 S\n0.581801 0.897493 0.887280 S\n0.396714 0.608462 0.097281 S\n0.602199 0.409047 0.884504 S\n",
"nsites": 28,
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"elements": [
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"Cu",
"S"
],
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"density": 3.6882126881143096,
"density_atomic": 0.046407295365413576,
"volume": 603.3534119910776,
"volume_molar": 12.976711339416218,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -183.59193866,
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"spacegroup": 1
},
{
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}