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{
"id": "mp-1233943",
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"structure_string": "Mg1 V4 Sb2 P6 O24\n1.0\n9.496932 0.519685 0.052043\n5.221191 8.286743 0.165322\n4.982444 3.091362 7.092167\nMg V Sb P O\n1 4 2 6 24\ndirect\n0.606722 0.563940 0.666959 Mg\n0.144322 0.153029 0.158225 V\n0.350444 0.326731 0.338056 V\n0.728372 0.768335 0.696570 V\n0.849944 0.849769 0.853428 V\n0.973252 0.941290 0.017119 Sb\n0.473136 0.471672 0.450858 Sb\n0.067477 0.761826 0.420626 P\n0.440721 0.066444 0.756715 P\n0.748301 0.456266 0.025341 P\n0.226730 0.525546 0.972062 P\n0.538015 0.958497 0.267712 P\n0.967752 0.226174 0.546268 P\n0.124636 0.265928 0.502233 O\n0.304724 0.492417 0.102885 O\n0.154285 0.899908 0.256317 O\n0.529014 0.111235 0.288106 O\n0.996201 0.754299 0.621909 O\n0.228472 0.565256 0.423734 O\n0.280588 0.143926 0.902542 O\n0.431037 0.240750 0.555758 O\n0.127612 0.404760 0.056766 O\n0.564246 0.434427 0.208829 O\n0.073494 0.726303 0.946584 O\n0.395533 0.023386 0.191850 O\n0.635911 0.010019 0.742729 O\n0.905983 0.281768 0.078476 O\n0.377805 0.525817 0.778795 O\n0.746155 0.634860 0.984324 O\n0.549773 0.785149 0.444661 O\n0.735193 0.919284 0.097929 O\n0.785612 0.387948 0.551589 O\n0.006250 0.147110 0.419101 O\n0.436717 0.914736 0.752906 O\n0.937166 0.066660 0.756068 O\n0.718660 0.495939 0.850736 O\n0.911171 0.777169 0.393807 O\n",
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{
"id": "mp-625927",
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"structure_string": "H20 N4 O4\n1.0\n5.085411 0.000000 0.000000\n0.000000 6.195992 0.000000\n0.000000 0.000000 7.834534\nH N O\n20 4 4\ndirect\n0.750836 0.715712 0.361681 H\n0.742541 0.699054 0.563572 H\n0.420552 0.423032 0.374295 H\n0.759996 0.303816 0.593956 H\n0.096192 0.421874 0.376064 H\n0.749164 0.284288 0.861681 H\n0.757459 0.300946 0.063572 H\n0.403808 0.578126 0.876064 H\n0.740004 0.696184 0.093956 H\n0.079448 0.576968 0.874295 H\n0.242541 0.800946 0.436428 H\n0.250836 0.784288 0.638319 H\n0.920552 0.076968 0.625705 H\n0.259996 0.196184 0.406044 H\n0.596192 0.078126 0.623936 H\n0.249164 0.215712 0.138319 H\n0.257459 0.199054 0.936428 H\n0.579448 0.923032 0.125705 H\n0.903808 0.921874 0.123936 H\n0.240004 0.803816 0.906044 H\n0.741736 0.836370 0.163756 N\n0.758264 0.163630 0.663756 N\n0.241736 0.663630 0.836244 N\n0.258264 0.336370 0.336244 N\n0.762099 0.610067 0.461574 O\n0.737901 0.389933 0.961574 O\n0.262099 0.889933 0.538426 O\n0.237901 0.110067 0.038426 O\n",
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"elements": [
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],
"chemical_system": "H-N-O",
"density": 0.9429637353669686,
"density_atomic": 0.11342478252864507,
"volume": 246.85963134140184,
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"formula_full": "H20 N4 O4",
"formula_reduced": "H5NO",
"formula_anonymous": "ABC5",
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"updated_at": "2021-11-28T01:34:49.176000Z",
"spacegroup": 19
},
{
"id": "mp-1178346",
"created_at": "2022-09-04T14:40:07.025395Z",
"structure_string": "Eu4 Tm4 O12\n1.0\n6.017650 0.000000 0.000000\n0.000000 8.242911 0.000000\n0.000000 0.000000 5.804322\nEu Tm O\n4 4 12\ndirect\n0.052717 0.250000 0.990311 Eu\n0.447283 0.750000 0.490311 Eu\n0.552717 0.250000 0.509689 Eu\n0.947283 0.750000 0.009689 Eu\n0.000000 0.000000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.064938 0.750000 0.628012 O\n0.184804 0.565938 0.181351 O\n0.184804 0.934062 0.181351 O\n0.315196 0.065938 0.681351 O\n0.315196 0.434062 0.681351 O\n0.435062 0.250000 0.128012 O\n0.564938 0.750000 0.871988 O\n0.684804 0.934062 0.318649 O\n0.684804 0.565938 0.318649 O\n0.815196 0.065938 0.818649 O\n0.815196 0.434062 0.818649 O\n0.935062 0.250000 0.371988 O\n",
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"elements": [
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],
"chemical_system": "Eu-O-Tm",
"density": 8.510488417104973,
"density_atomic": 0.06946578743049724,
"volume": 287.91151356357466,
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"formula_full": "Eu4 Tm4 O12",
"formula_reduced": "EuTmO3",
"formula_anonymous": "ABC3",
"energy": -189.140175,
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},
{
"id": "mp-1227480",
"created_at": "2022-09-04T14:40:07.075753Z",
"structure_string": "Ca2 Nd2 Nb3 Fe1 O14\n1.0\n3.772038 6.385571 0.000000\n-3.772038 6.385571 0.000000\n0.000000 4.166921 6.082041\nCa Nd Nb Fe O\n2 2 3 1 14\ndirect\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Fe\n0.680532 0.680532 0.069493 O\n0.077023 0.077023 0.670635 O\n0.070211 0.679044 0.675916 O\n0.674548 0.069841 0.078113 O\n0.069841 0.674548 0.078113 O\n0.679044 0.070211 0.675916 O\n0.319468 0.319468 0.930507 O\n0.922977 0.922977 0.329365 O\n0.929789 0.320956 0.324084 O\n0.325452 0.930159 0.921887 O\n0.930159 0.325452 0.921887 O\n0.320956 0.929789 0.324084 O\n0.624814 0.624814 0.624543 O\n0.375186 0.375186 0.375457 O\n",
"nsites": 22,
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"elements": [
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"density": 5.254911285810528,
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"volume": 292.99157776697245,
"volume_molar": 8.020166012759976,
"formula_full": "Ca2 Nd2 Nb3 Fe1 O14",
"formula_reduced": "Ca2Nd2Nb3FeO14",
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"energy": -192.49856741,
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"updated_at": "2021-11-28T01:34:49.356000Z",
"spacegroup": 12
},
{
"id": "mp-1233507",
"created_at": "2022-09-04T14:40:06.983094Z",
"structure_string": "Mg1 Mn6 O4 F8\n1.0\n-5.402561 -0.504012 -0.134209\n0.265586 4.710122 -6.829155\n-0.583048 -4.512091 -3.229717\nMg Mn O F\n1 6 4 8\ndirect\n0.214490 0.082559 0.421704 Mg\n0.577217 0.931501 0.664564 Mn\n0.530332 0.693429 0.172194 Mn\n0.504077 0.328723 0.826897 Mn\n0.909518 0.639386 0.649196 Mn\n0.945031 0.406932 0.141664 Mn\n0.020069 0.000509 0.973802 Mn\n0.746083 0.827656 0.924350 O\n0.668172 0.742079 0.450929 O\n0.666655 0.506525 0.973646 O\n0.355261 0.133927 0.711563 O\n0.747980 0.399449 0.506145 F\n0.866985 0.067624 0.390175 F\n0.798914 0.198932 0.935634 F\n0.199759 0.474869 0.807052 F\n0.299745 0.928965 0.157590 F\n0.176448 0.590234 0.305311 F\n0.261318 0.262852 0.179467 F\n0.178612 0.858844 0.631034 F\n",
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"elements": [
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],
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"volume": 246.01207269391523,
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"formula_full": "Mg1 Mn6 O4 F8",
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{
"id": "mp-1571236",
"created_at": "2022-09-04T14:40:06.992568Z",
"structure_string": "Li4 Fe2 Co4 O12\n1.0\n2.529142 4.395510 0.039361\n0.039409 0.068745 10.121449\n5.011892 0.041538 0.019633\nLi Fe Co O\n4 2 4 12\ndirect\n0.160950 0.749036 0.502854 Li\n0.336205 0.250969 0.502857 Li\n0.661951 0.749347 0.498616 Li\n0.839454 0.250656 0.498599 Li\n0.498861 0.499995 0.002294 Fe\n0.999154 0.000002 0.001645 Fe\n0.165049 0.500000 0.669871 Co\n0.666577 0.000004 0.666880 Co\n0.338692 0.000004 0.322621 Co\n0.835899 0.500002 0.328183 Co\n0.148940 0.596886 0.006102 O\n0.347598 0.097064 0.992388 O\n0.660054 0.902934 0.992358 O\n0.844956 0.403093 0.006083 O\n0.970627 0.891051 0.361935 O\n0.151237 0.396405 0.351867 O\n0.496880 0.603587 0.351856 O\n0.667470 0.108958 0.361928 O\n0.000575 0.102558 0.647494 O\n0.351919 0.897453 0.647492 O\n0.511359 0.397849 0.643032 O\n0.845593 0.602146 0.643044 O\n",
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"formula_full": "Li4 Fe2 Co4 O12",
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{
"id": "mp-761235",
"created_at": "2022-09-04T14:40:07.001510Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.334759 0.000000 0.000000\n0.057036 9.022294 0.000000\n0.101864 0.116930 10.107460\nLi Fe B O\n2 8 8 24\ndirect\n0.353338 0.993520 0.101941 Li\n0.149197 0.489826 0.840737 Li\n0.844675 0.831503 0.123477 Fe\n0.157782 0.834468 0.371437 Fe\n0.659987 0.670384 0.875742 Fe\n0.352645 0.669822 0.619105 Fe\n0.660862 0.331570 0.367570 Fe\n0.838969 0.168891 0.625955 Fe\n0.336435 0.337824 0.120264 Fe\n0.159279 0.151313 0.869681 Fe\n0.838207 0.832677 0.623384 B\n0.670363 0.668000 0.373974 B\n0.173716 0.822308 0.877774 B\n0.336749 0.667575 0.122369 B\n0.660351 0.337952 0.871092 B\n0.336459 0.328741 0.623041 B\n0.829211 0.166909 0.122793 B\n0.166414 0.172511 0.367011 B\n0.742466 0.970507 0.625630 O\n0.927512 0.802260 0.915646 O\n0.294191 0.950531 0.899211 O\n0.810421 0.789377 0.332966 O\n0.699542 0.711286 0.672122 O\n0.222543 0.796410 0.174340 O\n0.078857 0.804275 0.572072 O\n0.571464 0.687065 0.065446 O\n0.756891 0.528675 0.364837 O\n0.428371 0.696071 0.426539 O\n0.297578 0.695614 0.824198 O\n0.784313 0.471654 0.870733 O\n0.220580 0.535070 0.122650 O\n0.697117 0.295223 0.164446 O\n0.570870 0.303707 0.564721 O\n0.256367 0.470063 0.648570 O\n0.410982 0.328731 0.918636 O\n0.930684 0.198620 0.423626 O\n0.783955 0.214118 0.822421 O\n0.304986 0.295500 0.322456 O\n0.192305 0.208630 0.662200 O\n0.709913 0.037436 0.116350 O\n0.086077 0.181518 0.087086 O\n0.257496 0.033084 0.351826 O\n",
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{
"id": "mp-1185989",
"created_at": "2022-09-04T14:40:13.061261Z",
"structure_string": "Mn1 Bi3\n1.0\n4.851888 0.000000 0.000000\n0.000000 4.851888 0.000000\n0.000000 0.000000 4.851888\nMn Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n",
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"spacegroup": 221
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{
"id": "mp-760084",
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"structure_string": "Cu8 O7\n1.0\n2.942024 5.743594 0.000000\n-2.942024 5.743594 0.000000\n0.000000 2.956696 5.105498\nCu O\n8 7\ndirect\n0.002236 0.002236 0.007940 Cu\n0.509148 0.509148 0.971467 Cu\n0.500652 0.007580 0.999173 Cu\n0.007580 0.500652 0.999173 Cu\n0.744341 0.744341 0.499132 Cu\n0.265311 0.265311 0.499874 Cu\n0.264167 0.758332 0.514852 Cu\n0.758332 0.264167 0.514852 Cu\n0.810932 0.810932 0.129895 O\n0.321231 0.321231 0.129907 O\n0.193930 0.193930 0.873740 O\n0.071765 0.071765 0.630486 O\n0.691791 0.691791 0.858096 O\n0.946083 0.946083 0.367494 O\n0.452365 0.452365 0.405443 O\n",
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{
"id": "mp-1112690",
"created_at": "2022-09-04T14:40:07.035699Z",
"structure_string": "Cs2 K1 Y1 Cl6\n1.0\n0.000000 5.677466 5.677466\n5.677466 0.000000 5.677466\n5.677466 5.677466 0.000000\nCs K Y Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Y\n0.767081 0.232919 0.232919 Cl\n0.232919 0.232919 0.767081 Cl\n0.232919 0.767081 0.767081 Cl\n0.232919 0.767081 0.232919 Cl\n0.767081 0.232919 0.767081 Cl\n0.767081 0.767081 0.232919 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"K",
"Y",
"Cl"
],
"chemical_system": "Cl-Cs-K-Y",
"density": 2.7517561693165202,
"density_atomic": 0.027321615682322803,
"volume": 366.01056527085404,
"volume_molar": 22.041671437082503,
"formula_full": "Cs2 K1 Y1 Cl6",
"formula_reduced": "Cs2KYCl6",
"formula_anonymous": "ABC2D6",
"energy": -45.64491198,
"energy_per_atom": -4.564491198000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.96091197999999,
"band_gap": 5.1935,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012258,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.028000Z",
"spacegroup": 225
},
{
"id": "mp-758118",
"created_at": "2022-09-04T14:40:07.040395Z",
"structure_string": "Li4 Ti3 V3 Sb2 O16\n1.0\n2.967574 5.150922 0.000000\n-2.967574 5.150922 0.000000\n0.000000 0.044698 10.492166\nLi Ti V Sb O\n4 3 3 2 16\ndirect\n0.669651 0.669651 0.901543 Li\n0.996118 0.996118 0.988927 Li\n0.002606 0.002606 0.498051 Li\n0.334926 0.334926 0.388654 Li\n0.339849 0.830383 0.216850 Ti\n0.830383 0.339849 0.216850 Ti\n0.173375 0.173375 0.726948 Ti\n0.826004 0.826004 0.212803 V\n0.185028 0.645699 0.719625 V\n0.645699 0.185028 0.719625 V\n0.672421 0.672421 0.516162 Sb\n0.333493 0.333493 0.004362 Sb\n0.319756 0.839955 0.610410 O\n0.509920 0.509920 0.312309 O\n0.659861 0.659861 0.106289 O\n0.001803 0.001803 0.311605 O\n0.000634 0.000634 0.808788 O\n0.839955 0.319756 0.610410 O\n0.506715 0.982421 0.311376 O\n0.982421 0.506715 0.311376 O\n0.152665 0.152665 0.101293 O\n0.846322 0.846322 0.615558 O\n0.026788 0.485579 0.827986 O\n0.485579 0.026788 0.827986 O\n0.329412 0.329412 0.608129 O\n0.148207 0.693444 0.103947 O\n0.490420 0.490420 0.826023 O\n0.693444 0.148207 0.103947 O\n",
"nsites": 28,
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"elements": [
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"Ti",
"V",
"Sb",
"O"
],
"chemical_system": "Li-O-Sb-Ti-V",
"density": 4.264188858643983,
"density_atomic": 0.08729238345177158,
"volume": 320.7610892589478,
"volume_molar": 6.8988158208868136,
"formula_full": "Li4 Ti3 V3 Sb2 O16",
"formula_reduced": "Li4Ti3V3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -219.81883764000003,
"energy_per_atom": -7.850672772857144,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -203.72683764,
"band_gap": 0.0615000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9997348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.561000Z",
"spacegroup": 8
},
{
"id": "mp-676286",
"created_at": "2022-09-04T14:40:07.048637Z",
"structure_string": "Zr8 Cd2 O18\n1.0\n1.753031 16.793151 0.000000\n-1.753031 16.793151 0.000000\n0.000000 0.113551 6.111549\nZr Cd O\n8 2 18\ndirect\n0.411610 0.411610 0.689228 Zr\n0.894034 0.894034 0.188889 Zr\n0.588390 0.588390 0.310772 Zr\n0.105966 0.105966 0.811111 Zr\n0.207449 0.207449 0.109733 Zr\n0.792551 0.792551 0.890267 Zr\n0.691505 0.691505 0.593977 Zr\n0.308495 0.308495 0.406023 Zr\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.931155 0.931155 0.459881 O\n0.423450 0.423450 0.068739 O\n0.525567 0.525567 0.296450 O\n0.112012 0.112012 0.172140 O\n0.629243 0.629243 0.586016 O\n0.730057 0.730057 0.877827 O\n0.474433 0.474433 0.703550 O\n0.576550 0.576550 0.931261 O\n0.317593 0.317593 0.767203 O\n0.169144 0.169144 0.827188 O\n0.068845 0.068845 0.540119 O\n0.216298 0.216298 0.469745 O\n0.783702 0.783702 0.530255 O\n0.682407 0.682407 0.232797 O\n0.830856 0.830856 0.172812 O\n0.269943 0.269943 0.122173 O\n0.370757 0.370757 0.413984 O\n0.887988 0.887988 0.827860 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zr",
"Cd",
"O"
],
"chemical_system": "Cd-O-Zr",
"density": 5.734274545196813,
"density_atomic": 0.0778134997100144,
"volume": 359.83473438859437,
"volume_molar": 7.739197931519027,
"formula_full": "Zr8 Cd2 O18",
"formula_reduced": "Zr4CdO9",
"formula_anonymous": "AB4C9",
"energy": -254.06429384000003,
"energy_per_atom": -9.073724780000001,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -241.69829384,
"band_gap": 2.5075,
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"total_magnetization": 0.0005784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.021000Z",
"spacegroup": 12
}
]
}