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{
"id": "mp-1023401",
"created_at": "2022-09-04T14:47:38.614385Z",
"structure_string": "K2 Mg12 Al2\n1.0\n5.191106 0.000000 0.000000\n0.000000 6.796894 0.000000\n0.000000 0.000000 11.525128\nK Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.835670 K\n0.500000 0.000000 0.335670 K\n0.500000 0.242864 0.082470 Mg\n0.500000 0.757136 0.082470 Mg\n0.000000 0.227045 0.916498 Mg\n0.000000 0.772955 0.916498 Mg\n0.000000 0.500000 0.169449 Mg\n0.000000 0.500000 0.654638 Mg\n0.500000 0.742864 0.582470 Mg\n0.500000 0.257136 0.582470 Mg\n0.000000 0.727045 0.416498 Mg\n0.000000 0.272955 0.416498 Mg\n0.000000 0.000000 0.669449 Mg\n0.000000 0.000000 0.154638 Mg\n0.500000 0.500000 0.342311 Al\n0.500000 0.000000 0.842311 Al\n",
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{
"id": "mp-754402",
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"structure_string": "Li4 Mn2 V2 O8\n1.0\n5.306429 -0.173264 -0.103120\n-1.882823 5.792809 0.120580\n0.002503 -3.039168 4.979624\nLi Mn V O\n4 2 2 8\ndirect\n0.999807 0.000182 0.501358 Li\n0.000304 0.000013 0.998689 Li\n0.000556 0.501258 0.500521 Li\n0.999619 0.498860 0.999466 Li\n0.499959 0.000083 0.749957 Mn\n0.500039 0.999914 0.249994 Mn\n0.500041 0.500037 0.749979 V\n0.500064 0.500013 0.250019 V\n0.714792 0.238400 0.619762 O\n0.714803 0.238443 0.118031 O\n0.284926 0.761389 0.880285 O\n0.285063 0.761406 0.382065 O\n0.743710 0.733024 0.616130 O\n0.741053 0.734739 0.116993 O\n0.256367 0.267019 0.883822 O\n0.258896 0.265221 0.382930 O\n",
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"updated_at": "2021-11-28T01:38:19.379000Z",
"spacegroup": 10
},
{
"id": "mp-1186355",
"created_at": "2022-09-04T14:47:34.656524Z",
"structure_string": "Np1 Se3\n1.0\n-2.057252 2.057252 4.923091\n2.057252 -2.057252 4.923091\n2.057252 2.057252 -4.923091\nNp Se\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 Se\n0.250000 0.750000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
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"formula_full": "Np1 Se3",
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{
"id": "mp-1266176",
"created_at": "2022-09-04T14:47:30.701902Z",
"structure_string": "Zn6 Si8 Ni4 O28\n1.0\n3.776011 8.323089 0.000000\n-3.776011 8.323089 0.000000\n0.000000 5.291845 8.120738\nZn Si Ni O\n6 8 4 28\ndirect\n0.072123 0.263514 0.105286 Zn\n0.736486 0.927877 0.394714 Zn\n0.263514 0.072123 0.605286 Zn\n0.381481 0.618519 0.750000 Zn\n0.927877 0.736486 0.894714 Zn\n0.618519 0.381481 0.250000 Zn\n0.536562 0.098885 0.706321 Si\n0.098885 0.536562 0.206321 Si\n0.527551 0.232348 0.099721 Si\n0.232348 0.527551 0.599721 Si\n0.901115 0.463438 0.793679 Si\n0.472449 0.767652 0.900279 Si\n0.767652 0.472449 0.400279 Si\n0.463438 0.901115 0.293679 Si\n0.785010 0.214990 0.750000 Ni\n0.214990 0.785010 0.250000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.841338 0.291835 0.332406 O\n0.975359 0.875481 0.417101 O\n0.459009 0.639134 0.091797 O\n0.875481 0.975359 0.917101 O\n0.240684 0.964958 0.314575 O\n0.052884 0.512291 0.621811 O\n0.639134 0.459008 0.591797 O\n0.035042 0.759316 0.185425 O\n0.947116 0.487709 0.378189 O\n0.633937 0.672583 0.270835 O\n0.024641 0.124519 0.582899 O\n0.759316 0.035042 0.685425 O\n0.487709 0.947116 0.878189 O\n0.291835 0.841338 0.832406 O\n0.672583 0.633937 0.770835 O\n0.964958 0.240684 0.814575 O\n0.907613 0.494273 0.941478 O\n0.366063 0.327417 0.729165 O\n0.505727 0.092387 0.558522 O\n0.327417 0.366063 0.229165 O\n0.512291 0.052884 0.121811 O\n0.124519 0.024641 0.082899 O\n0.494273 0.907613 0.441478 O\n0.540992 0.360866 0.908203 O\n0.092387 0.505727 0.058522 O\n0.360866 0.540991 0.408203 O\n0.708165 0.158662 0.167594 O\n0.158662 0.708165 0.667594 O\n",
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],
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"density_atomic": 0.09011862308714126,
"volume": 510.438335875591,
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"formula_full": "Zn6 Si8 Ni4 O28",
"formula_reduced": "Zn3Si4(NiO7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -317.43138913,
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{
"id": "mp-1103214",
"created_at": "2022-09-04T14:47:38.105709Z",
"structure_string": "Sr6 Fe4 Cl4 O8\n1.0\n-4.079286 4.079099 -0.000045\n-4.079455 -4.079268 0.000032\n-2.039619 2.039428 11.374533\nSr Fe Cl O\n6 4 4 8\ndirect\n0.500026 0.500036 0.999999 Sr\n0.999993 0.999978 0.999999 Sr\n0.151796 0.999997 0.696388 Sr\n0.651793 0.499996 0.696390 Sr\n0.348197 0.499992 0.303612 Sr\n0.848199 0.000004 0.303612 Sr\n0.424649 0.000006 0.150715 Fe\n0.075362 0.500006 0.849281 Fe\n0.924656 0.499996 0.150713 Fe\n0.575358 0.000012 0.849280 Fe\n0.295221 0.999991 0.409542 Cl\n0.795221 0.500006 0.409536 Cl\n0.204771 0.499996 0.590457 Cl\n0.704775 0.999994 0.590459 Cl\n0.827580 0.249997 0.844842 O\n0.327579 0.749998 0.844843 O\n0.327569 0.250002 0.844859 O\n0.827590 0.749995 0.844829 O\n0.672426 0.249996 0.155141 O\n0.172406 0.749995 0.155178 O\n0.172437 0.249999 0.155130 O\n0.672396 0.750007 0.155193 O\n",
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"formula_full": "Sr6 Fe4 Cl4 O8",
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},
{
"id": "mp-1188373",
"created_at": "2022-09-04T14:47:38.135869Z",
"structure_string": "Si6 Mo10\n1.0\n0.000000 0.000000 -5.067710\n-3.659827 -6.339006 0.000000\n-3.660146 6.339191 0.000000\nSi Mo\n6 10\ndirect\n0.749980 0.607221 0.000000 Si\n0.750010 0.392794 0.392871 Si\n0.750010 0.999923 0.607129 Si\n0.249980 0.392779 0.000000 Si\n0.250010 0.607206 0.607129 Si\n0.250010 0.000077 0.392871 Si\n0.500000 0.333334 0.666688 Mo\n0.500000 0.666647 0.333312 Mo\n0.000000 0.666666 0.333312 Mo\n0.000000 0.333353 0.666688 Mo\n0.750004 0.239889 0.000000 Mo\n0.749998 0.760144 0.760098 Mo\n0.749998 0.000046 0.239902 Mo\n0.250004 0.760111 0.000000 Mo\n0.249998 0.239856 0.239902 Mo\n0.249998 0.999954 0.760098 Mo\n",
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"formula_full": "Si6 Mo10",
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{
"id": "mp-1211733",
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"structure_string": "Ni4 As12 N4 F72\n1.0\n-0.000000 0.000000 9.528295\n10.535939 0.000000 -0.000000\n0.000000 14.093154 0.000000\nNi As N F\n4 12 4 72\ndirect\n0.000000 0.000000 -0.000000 Ni\n0.500000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.121577 0.022875 0.250000 As\n0.878423 0.977125 0.750000 As\n0.621577 0.477125 0.750000 As\n0.378423 0.522875 0.250000 As\n0.195103 0.296072 0.554433 As\n0.804897 0.703928 0.445567 As\n0.695103 0.203928 0.445567 As\n0.804897 0.703928 0.054433 As\n0.304897 0.796072 0.554433 As\n0.195103 0.296072 0.945567 As\n0.304897 0.796072 0.945567 As\n0.695103 0.203928 0.054433 As\n0.514969 0.923121 0.250000 N\n0.485031 0.076879 0.750000 N\n0.014969 0.576879 0.750000 N\n0.985031 0.423121 0.250000 N\n0.041826 0.172956 0.250000 F\n0.958174 0.827044 0.750000 F\n0.541826 0.327044 0.750000 F\n0.458174 0.672956 0.250000 F\n0.286387 0.097042 0.250000 F\n0.713613 0.902958 0.750000 F\n0.786387 0.402958 0.750000 F\n0.213613 0.597042 0.250000 F\n0.542400 0.449856 0.250000 F\n0.457600 0.550144 0.750000 F\n0.042400 0.050144 0.750000 F\n0.957600 0.949856 0.250000 F\n0.293738 0.217618 0.031739 F\n0.706262 0.782382 0.968261 F\n0.793738 0.282382 0.968261 F\n0.706262 0.782382 0.531739 F\n0.206262 0.717618 0.031739 F\n0.293738 0.217618 0.468261 F\n0.206262 0.717618 0.468261 F\n0.793738 0.282382 0.531739 F\n0.283034 0.212254 0.644410 F\n0.716966 0.787746 0.355590 F\n0.783034 0.287746 0.355590 F\n0.716966 0.787746 0.144410 F\n0.216966 0.712254 0.644410 F\n0.283034 0.212254 0.855590 F\n0.216966 0.712254 0.855590 F\n0.783034 0.287746 0.144410 F\n0.062285 0.170850 0.550250 F\n0.937715 0.829150 0.449750 F\n0.562285 0.329150 0.449750 F\n0.937715 0.829150 0.050250 F\n0.437715 0.670850 0.550250 F\n0.062285 0.170850 0.949750 F\n0.437715 0.670850 0.949750 F\n0.562285 0.329150 0.050250 F\n0.596259 0.126019 0.142052 F\n0.403741 0.873981 0.857948 F\n0.096259 0.373981 0.857948 F\n0.403741 0.873981 0.642052 F\n0.903741 0.626019 0.142052 F\n0.596259 0.126019 0.357948 F\n0.903741 0.626019 0.357948 F\n0.096259 0.373981 0.642052 F\n0.327844 0.421767 0.562649 F\n0.672156 0.578233 0.437351 F\n0.827844 0.078233 0.437351 F\n0.672156 0.578233 0.062649 F\n0.172156 0.921767 0.562649 F\n0.327844 0.421767 0.937351 F\n0.172156 0.921767 0.937351 F\n0.827844 0.078233 0.062649 F\n0.293137 0.376694 0.250000 F\n0.706863 0.623306 0.750000 F\n0.793137 0.123306 0.750000 F\n0.206863 0.876694 0.250000 F\n0.120094 0.023420 0.119989 F\n0.879906 0.976580 0.880011 F\n0.620094 0.476580 0.880011 F\n0.879906 0.976580 0.619989 F\n0.379906 0.523420 0.119989 F\n0.120094 0.023420 0.380011 F\n0.379906 0.523420 0.380011 F\n0.620094 0.476580 0.619989 F\n0.105989 0.380237 0.033624 F\n0.894011 0.619763 0.966376 F\n0.605989 0.119763 0.966376 F\n0.894011 0.619763 0.533624 F\n0.394011 0.880237 0.033624 F\n0.105989 0.380237 0.466376 F\n0.394011 0.880237 0.466376 F\n0.605989 0.119763 0.533624 F\n",
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{
"id": "mp-1094189",
"created_at": "2022-09-04T14:47:31.768623Z",
"structure_string": "Mg5 Sn1\n1.0\n2.827035 -4.896569 0.000000\n2.827035 4.896569 0.000000\n0.000000 0.000000 5.080200\nMg Sn\n5 1\ndirect\n0.000000 0.335244 0.000000 Mg\n0.664756 0.664756 0.000000 Mg\n0.335244 0.000000 0.000000 Mg\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n0.000000 0.000000 0.500000 Sn\n",
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{
"id": "mp-1021284",
"created_at": "2022-09-04T14:47:40.939620Z",
"structure_string": "Li2 Mg12 Nb2\n1.0\n4.980736 0.000000 0.000000\n0.000000 6.220152 0.000000\n0.000000 0.000000 10.844272\nLi Mg Nb\n2 12 2\ndirect\n0.000000 0.500000 0.328757 Li\n0.000000 0.000000 0.828757 Li\n0.000000 0.261708 0.087812 Mg\n0.000000 0.738292 0.087812 Mg\n0.000000 0.000000 0.333244 Mg\n0.500000 0.744646 0.416333 Mg\n0.500000 0.255354 0.416333 Mg\n0.500000 0.000000 0.165076 Mg\n0.000000 0.761708 0.587812 Mg\n0.000000 0.238292 0.587812 Mg\n0.000000 0.500000 0.833244 Mg\n0.500000 0.244646 0.916333 Mg\n0.500000 0.755354 0.916333 Mg\n0.500000 0.500000 0.665076 Mg\n0.500000 0.500000 0.164634 Nb\n0.500000 0.000000 0.664634 Nb\n",
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"spacegroup": 38
},
{
"id": "mp-1222341",
"created_at": "2022-09-04T14:47:40.199973Z",
"structure_string": "Li1 Ta2 O6\n1.0\n4.914281 -2.646491 0.000000\n4.914281 2.646491 0.000000\n3.489064 0.000000 4.356662\nLi Ta O\n1 2 6\ndirect\n0.215408 0.215408 0.215408 Li\n0.501926 0.501926 0.501926 Ta\n0.992329 0.992329 0.992329 Ta\n0.316764 0.183186 0.760131 O\n0.760131 0.316764 0.183186 O\n0.183186 0.760131 0.316764 O\n0.251660 0.632338 0.869124 O\n0.869124 0.251660 0.632338 O\n0.632338 0.869125 0.251660 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"Ta",
"O"
],
"chemical_system": "Li-O-Ta",
"density": 6.811330108760723,
"density_atomic": 0.07941969936646208,
"volume": 113.32201043058323,
"volume_molar": 7.58267886687956,
"formula_full": "Li1 Ta2 O6",
"formula_reduced": "LiTa2O6",
"formula_anonymous": "AB2C6",
"energy": -81.86164803,
"energy_per_atom": -9.09573867,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -77.73964803,
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},
{
"id": "mp-1206370",
"created_at": "2022-09-04T14:47:38.312489Z",
"structure_string": "Mg2 Sb3\n1.0\n2.347681 -4.066303 0.000000\n2.347681 4.066303 0.000000\n0.000000 0.000000 7.490325\nMg Sb\n2 3\ndirect\n0.333333 0.666667 0.164833 Mg\n0.666667 0.333333 0.835167 Mg\n0.333333 0.666667 0.580275 Sb\n0.666667 0.333333 0.419725 Sb\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Mg-Sb",
"density": 4.805787366516548,
"density_atomic": 0.034962342643931714,
"volume": 143.01101190276881,
"volume_molar": 17.224648878170186,
"formula_full": "Mg2 Sb3",
"formula_reduced": "Mg2Sb3",
"formula_anonymous": "A2B3",
"energy": -16.6950933,
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"energy_uncorrected": -16.1190933,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.074000Z",
"spacegroup": 164
},
{
"id": "mp-1233035",
"created_at": "2022-09-04T14:47:46.680932Z",
"structure_string": "Sm4 Tm4 Mg1 O12\n1.0\n5.756574 0.000000 0.041629\n0.000000 7.875608 0.000000\n0.041492 0.000000 6.264598\nSm Tm Mg O\n4 4 1 12\ndirect\n0.004849 0.250000 0.101753 Sm\n0.443167 0.750000 0.445743 Sm\n0.466847 0.250000 0.376331 Sm\n0.950817 0.750000 0.061254 Sm\n0.973252 0.983178 0.554076 Tm\n0.973252 0.516822 0.554076 Tm\n0.466540 0.956357 0.961935 Tm\n0.466540 0.543643 0.961935 Tm\n0.627362 0.250000 0.769787 Mg\n0.128283 0.750000 0.706861 O\n0.185690 0.517149 0.238404 O\n0.185690 0.982851 0.238404 O\n0.369465 0.435852 0.645213 O\n0.369465 0.064148 0.645213 O\n0.414234 0.250000 0.026170 O\n0.646203 0.750000 0.774690 O\n0.699811 0.945142 0.286372 O\n0.699811 0.554858 0.286372 O\n0.834433 0.063355 0.872667 O\n0.834433 0.436645 0.872667 O\n0.853605 0.250000 0.474245 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Mg",
"O"
],
"chemical_system": "Mg-O-Sm-Tm",
"density": 8.732254019846515,
"density_atomic": 0.07394327903907716,
"volume": 284.0014707611496,
"volume_molar": 8.144270633193655,
"formula_full": "Sm4 Tm4 Mg1 O12",
"formula_reduced": "Sm4Tm4MgO12",
"formula_anonymous": "AB4C4D12",
"energy": -171.28722417,
"energy_per_atom": -8.156534484285714,
"energy_above_hull": null,
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"total_magnetization": 1.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.363000Z",
"spacegroup": 6
}
]
}