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{
"id": "mp-1015567",
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"structure_string": "Cr4 N8\n1.0\n4.608549 0.000000 0.000000\n0.000000 4.588368 0.000000\n0.000000 0.813126 8.243782\nCr N\n4 8\ndirect\n0.016224 0.167386 0.319178 Cr\n0.016224 0.832614 0.680822 Cr\n0.419687 0.407589 0.811478 Cr\n0.419687 0.592411 0.188522 Cr\n0.242783 0.083217 0.784754 N\n0.242783 0.916783 0.215246 N\n0.312886 0.500000 0.000000 N\n0.267753 0.395771 0.370237 N\n0.267753 0.604229 0.629763 N\n0.877795 0.000000 0.500000 N\n0.755053 0.579336 0.778237 N\n0.755053 0.420664 0.221763 N\n",
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{
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"formula_full": "Mg2 W6",
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{
"id": "mp-569054",
"created_at": "2022-09-04T14:41:11.250610Z",
"structure_string": "La4 Co6\n1.0\n2.399394 -5.162985 0.000000\n2.399394 5.162985 0.000000\n0.000000 0.000000 7.742504\nLa Co\n4 6\ndirect\n0.849549 0.150451 0.588283 La\n0.150451 0.849549 0.411717 La\n0.349549 0.650451 0.911717 La\n0.650451 0.349549 0.088283 La\n0.838735 0.661265 0.750000 Co\n0.161265 0.338735 0.250000 Co\n0.338735 0.161265 0.750000 Co\n0.661265 0.838735 0.250000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n",
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"density_atomic": 0.05212980905160361,
"volume": 191.82882465771053,
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"formula_full": "La4 Co6",
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"spacegroup": 64
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{
"id": "mp-561125",
"created_at": "2022-09-04T14:41:11.256162Z",
"structure_string": "Ba10 P6 Br2 O24\n1.0\n5.261746 -9.113612 0.000000\n5.261746 9.113612 0.000000\n0.000000 0.000000 7.764664\nBa P Br O\n10 6 2 24\ndirect\n0.666667 0.333333 0.500482 Ba\n0.012131 0.266030 0.250000 Ba\n0.266030 0.253898 0.750000 Ba\n0.733970 0.746102 0.250000 Ba\n0.333333 0.666667 0.000482 Ba\n0.987869 0.733970 0.750000 Ba\n0.746102 0.012131 0.750000 Ba\n0.253898 0.987869 0.250000 Ba\n0.333333 0.666667 0.499518 Ba\n0.666667 0.333333 0.999518 Ba\n0.628988 0.037277 0.250000 P\n0.371012 0.962723 0.750000 P\n0.591711 0.628988 0.750000 P\n0.037277 0.408289 0.750000 P\n0.962723 0.591711 0.250000 P\n0.408289 0.371012 0.250000 P\n0.000000 0.000000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n0.358599 0.271579 0.086648 O\n0.653870 0.521622 0.750000 O\n0.346130 0.478378 0.250000 O\n0.580474 0.460210 0.250000 O\n0.728421 0.087019 0.413352 O\n0.358599 0.271579 0.413352 O\n0.539790 0.120264 0.250000 O\n0.271579 0.912981 0.913352 O\n0.521622 0.867752 0.250000 O\n0.087019 0.358599 0.586648 O\n0.271579 0.912981 0.586648 O\n0.132248 0.653870 0.250000 O\n0.912981 0.641401 0.413352 O\n0.879736 0.419526 0.250000 O\n0.120264 0.580474 0.750000 O\n0.641401 0.728421 0.913352 O\n0.419526 0.539790 0.750000 O\n0.087019 0.358599 0.913352 O\n0.460210 0.879736 0.750000 O\n0.641401 0.728421 0.586648 O\n0.867752 0.346130 0.750000 O\n0.728421 0.087019 0.086648 O\n0.478378 0.132248 0.750000 O\n0.912981 0.641401 0.086648 O\n",
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"elements": [
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"volume": 744.6858086264335,
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"formula_full": "Ba10 P6 Br2 O24",
"formula_reduced": "Ba5P3BrO12",
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"energy": -311.04859259,
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"spacegroup": 176
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{
"id": "mp-4988",
"created_at": "2022-09-04T14:41:11.268525Z",
"structure_string": "Tl8 As8 S16\n1.0\n11.644525 0.000000 0.000000\n0.000000 6.319629 0.000000\n0.000000 3.495096 12.557918\nTl As S\n8 8 16\ndirect\n0.322361 0.849447 0.059505 Tl\n0.822361 0.150553 0.440495 Tl\n0.677639 0.150553 0.940495 Tl\n0.177639 0.849447 0.559505 Tl\n0.057356 0.268512 0.111382 Tl\n0.557356 0.731488 0.388618 Tl\n0.942644 0.731488 0.888618 Tl\n0.442644 0.268512 0.611382 Tl\n0.331668 0.235825 0.298087 As\n0.910207 0.462962 0.643335 As\n0.410207 0.537038 0.856665 As\n0.089793 0.537038 0.356665 As\n0.589793 0.462962 0.143335 As\n0.668332 0.764175 0.701913 As\n0.168332 0.235825 0.798087 As\n0.831668 0.764175 0.201913 As\n0.786139 0.419632 0.176806 S\n0.467742 0.727962 0.683562 S\n0.967742 0.272038 0.816438 S\n0.532258 0.272038 0.316438 S\n0.032258 0.727962 0.183562 S\n0.713861 0.419632 0.676806 S\n0.213861 0.580368 0.823194 S\n0.286139 0.580368 0.323194 S\n0.314150 0.293281 0.124111 S\n0.814150 0.706719 0.375889 S\n0.685850 0.706719 0.875889 S\n0.937363 0.807851 0.650321 S\n0.562637 0.807851 0.150321 S\n0.062637 0.192149 0.349679 S\n0.437363 0.192149 0.849679 S\n0.185850 0.293281 0.624111 S\n",
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"elements": [
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"density": 4.936879270515052,
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"volume": 924.1256057280373,
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"formula_full": "Tl8 As8 S16",
"formula_reduced": "TlAsS2",
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"spacegroup": 14
},
{
"id": "mp-24120",
"created_at": "2022-09-04T14:41:11.296215Z",
"structure_string": "Ca2 As2 H10 O12\n1.0\n7.718446 3.353807 0.000000\n-7.718446 3.353807 0.000000\n0.000000 3.125756 5.201326\nCa As H O\n2 2 10 12\ndirect\n0.180626 0.835813 0.253003 Ca\n0.835813 0.180626 0.753003 Ca\n0.663124 0.312036 0.269454 As\n0.312036 0.663124 0.769454 As\n0.964769 0.630433 0.851641 H\n0.630433 0.964769 0.351641 H\n0.265236 0.244722 0.904191 H\n0.244722 0.265236 0.404191 H\n0.328939 0.157245 0.733110 H\n0.157245 0.328939 0.233110 H\n0.765362 0.785563 0.482789 H\n0.785563 0.765362 0.982789 H\n0.678109 0.544236 0.641167 H\n0.544236 0.678109 0.141167 H\n0.821262 0.713798 0.496055 O\n0.178083 0.327405 0.389649 O\n0.327405 0.178083 0.889649 O\n0.713798 0.821262 0.996055 O\n0.860475 0.609693 0.003324 O\n0.609693 0.860475 0.503324 O\n0.823579 0.380500 0.434235 O\n0.380500 0.823579 0.934235 O\n0.374475 0.172927 0.428253 O\n0.172927 0.374475 0.928253 O\n0.625854 0.124734 0.151529 O\n0.124734 0.625854 0.651529 O\n",
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"density": 2.6643581926546895,
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"formula_full": "Ca2 As2 H10 O12",
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"spacegroup": 9
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{
"id": "mp-1046114",
"created_at": "2022-09-04T14:41:11.242055Z",
"structure_string": "Sr2 Ti2 Zn2 P4 O16\n1.0\n5.570714 0.000000 0.000000\n-0.838838 6.901648 0.000000\n-2.492571 -3.323728 8.590771\nSr Ti Zn P O\n2 2 2 4 16\ndirect\n0.799738 0.253311 0.048074 Sr\n0.200262 0.746689 0.951926 Sr\n0.933253 0.689009 0.556104 Ti\n0.066747 0.310991 0.443896 Ti\n0.644408 0.260137 0.643726 Zn\n0.355592 0.739863 0.356274 Zn\n0.844958 0.812719 0.233512 P\n0.155042 0.187281 0.766488 P\n0.448253 0.276209 0.296816 P\n0.551747 0.723791 0.703184 P\n0.089482 0.339849 0.899991 O\n0.558084 0.743488 0.216967 O\n0.099237 0.961874 0.761661 O\n0.750138 0.578870 0.703169 O\n0.441916 0.256512 0.783033 O\n0.584740 0.818407 0.577101 O\n0.415260 0.181593 0.422899 O\n0.609291 0.878909 0.866407 O\n0.900763 0.038126 0.238339 O\n0.390709 0.121091 0.133593 O\n0.910518 0.660151 0.100009 O\n0.028217 0.802981 0.388648 O\n0.971783 0.197019 0.611352 O\n0.725160 0.411573 0.354906 O\n0.249862 0.421130 0.296831 O\n0.274840 0.588427 0.645094 O\n",
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"formula_full": "Sr2 Ti2 Zn2 P4 O16",
"formula_reduced": "SrTiZn(PO4)2",
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{
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"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.635795 4.800024 3.097189\n0.171901 5.024253 -3.161171\n-4.817601 -0.163877 -3.134981\nLi Mn O F\n1 6 5 7\ndirect\n0.328976 0.182646 0.680979 Li\n0.833569 0.674913 0.658548 Mn\n0.677938 0.335421 0.335483 Mn\n0.331247 0.695581 0.644406 Mn\n0.154228 0.321191 0.298455 Mn\n0.514089 0.975164 0.070492 Mn\n0.982127 0.996804 0.004916 Mn\n0.629560 0.573813 0.546820 O\n0.957323 0.209452 0.234158 O\n0.700081 0.104465 0.125336 O\n0.033207 0.789538 0.762859 O\n0.332930 0.994148 0.389787 O\n0.621079 0.034188 0.681357 F\n0.327167 0.372380 0.922817 F\n0.290159 0.911757 0.936653 F\n0.373244 0.433701 0.402568 F\n0.671145 0.627677 0.017658 F\n0.034158 0.308080 0.694795 F\n0.004069 0.677833 0.300247 F\n",
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"formula_full": "Li1 Mn6 O5 F7",
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{
"id": "mp-1219200",
"created_at": "2022-09-04T14:41:11.324918Z",
"structure_string": "Sm4 Fe3 Co1 As4 O4\n1.0\n5.658829 0.000000 0.000000\n0.000000 5.658829 0.000000\n0.000000 0.000000 9.099402\nSm Fe Co As O\n4 3 1 4 4\ndirect\n0.249931 0.249931 0.873366 Sm\n0.750069 0.750069 0.873366 Sm\n0.750069 0.249931 0.126634 Sm\n0.249931 0.750069 0.126634 Sm\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Co\n0.244911 0.244911 0.324105 As\n0.755089 0.755089 0.324105 As\n0.755089 0.244911 0.675895 As\n0.244911 0.755089 0.675895 As\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Sm4 Fe3 Co1 As4 O4",
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{
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"structure_string": "Ti1 In1 Rh2\n1.0\n0.000000 3.173819 3.173819\n3.173819 0.000000 3.173819\n3.173819 3.173819 0.000000\nTi In Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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{
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"created_at": "2022-09-04T14:41:11.355223Z",
"structure_string": "Cd1 Ag3\n1.0\n4.216926 0.000000 0.000000\n0.000000 4.216926 0.000000\n0.000000 0.000000 4.216926\nCd Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"Ag"
],
"chemical_system": "Ag-Cd",
"density": 9.655242492630196,
"density_atomic": 0.053342338560956125,
"volume": 74.98733853651846,
"volume_molar": 11.289607697117166,
"formula_full": "Cd1 Ag3",
"formula_reduced": "CdAg3",
"formula_anonymous": "AB3",
"energy": -9.62603727,
"energy_per_atom": -2.4065093175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.62603727,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.538000Z",
"spacegroup": 221
},
{
"id": "mp-555576",
"created_at": "2022-09-04T14:41:11.355642Z",
"structure_string": "K2 Na2 S4 O14\n1.0\n5.987865 0.000000 0.000000\n-0.563188 7.325894 0.000000\n-0.016738 -1.520722 7.442892\nK Na S O\n2 2 4 14\ndirect\n0.225543 0.776724 0.431316 K\n0.774457 0.223276 0.568684 K\n0.208141 0.644337 0.897922 Na\n0.791859 0.355663 0.102078 Na\n0.716323 0.725070 0.697430 S\n0.724291 0.826113 0.098055 S\n0.275709 0.173887 0.901945 S\n0.283677 0.274930 0.302570 S\n0.738827 0.876330 0.892560 O\n0.500212 0.261315 0.887499 O\n0.900750 0.699468 0.107521 O\n0.503236 0.376363 0.307287 O\n0.261173 0.123670 0.107440 O\n0.499788 0.738685 0.112501 O\n0.099250 0.300532 0.892479 O\n0.496764 0.623637 0.692713 O\n0.097477 0.393738 0.305490 O\n0.260207 0.149046 0.428069 O\n0.231998 0.988091 0.794672 O\n0.739793 0.850954 0.571931 O\n0.902523 0.606262 0.694510 O\n0.768002 0.011909 0.205328 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Na",
"S",
"O"
],
"chemical_system": "K-Na-O-S",
"density": 2.423102515498134,
"density_atomic": 0.06738268817313793,
"volume": 326.49335603043346,
"volume_molar": 8.937222487363933,
"formula_full": "K2 Na2 S4 O14",
"formula_reduced": "KNaS2O7",
"formula_anonymous": "ABC2D7",
"energy": -136.7726255,
"energy_per_atom": -6.216937522727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.1546255,
"band_gap": 5.2338000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004377,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.497000Z",
"spacegroup": 2
}
]
}