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{
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{
"id": "mp-1246789",
"created_at": "2022-09-04T14:48:06.611759Z",
"structure_string": "Mg2 Fe3 W1 S8\n1.0\n6.254181 -0.005314 3.604291\n2.079688 5.873626 3.604465\n-0.007107 -0.004870 7.220911\nMg Fe W S\n2 3 1 8\ndirect\n0.870443 0.887849 0.870644 Mg\n0.129553 0.112154 0.129359 Mg\n0.499999 0.500019 0.499967 Fe\n0.500034 0.500002 0.000004 Fe\n0.999997 0.499984 0.500015 Fe\n0.500001 0.999994 0.500006 W\n0.737191 0.747716 0.737067 S\n0.262677 0.252863 0.721815 S\n0.265582 0.703465 0.265652 S\n0.721729 0.252575 0.262938 S\n0.734403 0.296534 0.734337 S\n0.278267 0.747419 0.737051 S\n0.262802 0.252284 0.262953 S\n0.737326 0.747137 0.278191 S\n",
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"formula_full": "Mg2 Fe3 W1 S8",
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{
"id": "mp-554293",
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"structure_string": "Ba2 Fe24 O38\n1.0\n3.008405 -5.210711 0.000000\n3.008405 5.210711 0.000000\n0.000000 0.000000 23.495368\nBa Fe O\n2 24 38\ndirect\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.831987 0.663974 0.108258 Fe\n0.831987 0.663974 0.391742 Fe\n0.666667 0.333333 0.971914 Fe\n0.168013 0.831987 0.608258 Fe\n0.666667 0.333333 0.809715 Fe\n0.336026 0.168013 0.391742 Fe\n0.168013 0.336026 0.608258 Fe\n0.333333 0.666667 0.309715 Fe\n0.333333 0.666667 0.028086 Fe\n0.663974 0.831987 0.891742 Fe\n0.336026 0.168013 0.108258 Fe\n0.831987 0.168013 0.108258 Fe\n0.333333 0.666667 0.190285 Fe\n0.663974 0.831987 0.608258 Fe\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.471914 Fe\n0.168013 0.336026 0.891742 Fe\n0.666667 0.333333 0.690285 Fe\n0.168013 0.831987 0.891742 Fe\n0.666667 0.333333 0.528086 Fe\n0.831987 0.168013 0.391742 Fe\n0.000000 0.000000 0.750000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.250000 Fe\n0.007230 0.503615 0.850956 O\n0.634437 0.817219 0.250000 O\n0.155059 0.310119 0.052430 O\n0.503615 0.496385 0.149044 O\n0.496385 0.503615 0.850956 O\n0.000000 0.000000 0.151245 O\n0.000000 0.000000 0.348755 O\n0.844941 0.689881 0.552430 O\n0.496385 0.992770 0.649044 O\n0.365563 0.182781 0.750000 O\n0.310119 0.155059 0.947570 O\n0.000000 0.000000 0.848755 O\n0.155059 0.844941 0.052430 O\n0.844941 0.155059 0.552430 O\n0.333333 0.666667 0.554680 O\n0.182781 0.817219 0.250000 O\n0.333333 0.666667 0.945320 O\n0.503615 0.007230 0.350956 O\n0.666667 0.333333 0.054680 O\n0.000000 0.000000 0.651245 O\n0.992770 0.496385 0.350956 O\n0.844941 0.155059 0.947570 O\n0.817219 0.634437 0.750000 O\n0.310119 0.155059 0.552430 O\n0.503615 0.496385 0.350956 O\n0.844941 0.689881 0.947570 O\n0.496385 0.503615 0.649044 O\n0.992770 0.496385 0.149044 O\n0.689881 0.844941 0.447570 O\n0.007230 0.503615 0.649044 O\n0.666667 0.333333 0.445320 O\n0.155059 0.310119 0.447570 O\n0.496385 0.992770 0.850956 O\n0.155059 0.844941 0.447570 O\n0.182781 0.365563 0.250000 O\n0.689881 0.844941 0.052430 O\n0.817219 0.182781 0.750000 O\n0.503615 0.007230 0.149044 O\n",
"nsites": 64,
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"elements": [
"Ba",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 5.011014687625418,
"density_atomic": 0.0868829259496789,
"volume": 736.6234424133885,
"volume_molar": 6.931328214576843,
"formula_full": "Ba2 Fe24 O38",
"formula_reduced": "BaFe12O19",
"formula_anonymous": "AB12C19",
"energy": -506.19992822,
"energy_per_atom": -7.9093738784375,
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"updated_at": "2021-11-28T01:38:28.532000Z",
"spacegroup": 194
},
{
"id": "mp-1191380",
"created_at": "2022-09-04T14:48:06.617387Z",
"structure_string": "Fe4 B16 O28\n1.0\n5.457298 3.318939 -0.000038\n-5.466507 3.334029 -5.233460\n-5.466515 3.333954 5.233381\nFe B O\n4 16 28\ndirect\n0.223504 0.486521 0.736327 Fe\n0.776448 0.513466 0.263761 Fe\n0.220961 0.985537 0.235779 Fe\n0.778889 0.014496 0.764306 Fe\n0.295057 0.102537 0.602506 B\n0.294961 0.602653 0.103028 B\n0.294834 0.352630 0.352407 B\n0.295161 0.852884 0.852792 B\n0.705025 0.897431 0.397504 B\n0.704999 0.397352 0.896975 B\n0.704853 0.147112 0.147199 B\n0.705126 0.647336 0.647565 B\n0.082942 0.784958 0.535243 B\n0.082700 0.285211 0.034866 B\n0.680712 0.333767 0.583744 B\n0.680330 0.833775 0.083856 B\n0.917134 0.215047 0.464784 B\n0.917370 0.714831 0.965145 B\n0.319255 0.666246 0.416223 B\n0.319585 0.166162 0.916121 B\n0.909172 0.329211 0.578806 O\n0.908830 0.828963 0.079402 O\n0.090850 0.670880 0.421130 O\n0.091111 0.171109 0.920579 O\n0.190760 0.252925 0.502768 O\n0.190860 0.753037 0.003211 O\n0.243905 0.029636 0.779582 O\n0.243827 0.529579 0.279642 O\n0.809243 0.747050 0.497215 O\n0.809086 0.246925 0.996747 O\n0.756240 0.970384 0.220443 O\n0.756151 0.470419 0.720353 O\n0.190654 0.964362 0.487869 O\n0.190533 0.464855 0.987710 O\n0.548511 0.166644 0.643241 O\n0.548596 0.666847 0.143576 O\n0.190706 0.737761 0.714948 O\n0.190491 0.237801 0.214218 O\n0.548479 0.393300 0.416759 O\n0.548596 0.893477 0.916786 O\n0.809378 0.035587 0.512163 O\n0.809419 0.535160 0.012301 O\n0.451610 0.833397 0.356704 O\n0.451398 0.333136 0.856447 O\n0.809314 0.262218 0.285053 O\n0.809502 0.762197 0.785711 O\n0.451491 0.606718 0.583235 O\n0.451445 0.106469 0.083273 O\n",
"nsites": 48,
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"elements": [
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"O"
],
"chemical_system": "B-Fe-O",
"density": 3.68632959578157,
"density_atomic": 0.12620290454578761,
"volume": 380.33989924998235,
"volume_molar": 4.771792520682525,
"formula_full": "Fe4 B16 O28",
"formula_reduced": "FeB4O7",
"formula_anonymous": "AB4C7",
"energy": -403.80699731,
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"spacegroup": 63
},
{
"id": "mp-1213834",
"created_at": "2022-09-04T14:48:06.635977Z",
"structure_string": "Cs6 Sc4 Br18\n1.0\n3.968685 -6.873963 0.000000\n3.968685 6.873963 0.000000\n0.000000 0.000000 20.018659\nCs Sc Br\n6 4 18\ndirect\n0.333333 0.666667 0.072239 Cs\n0.666667 0.333333 0.927761 Cs\n0.666667 0.333333 0.572239 Cs\n0.333333 0.666667 0.427761 Cs\n0.000000 0.000000 0.250000 Cs\n0.000000 0.000000 0.750000 Cs\n0.333333 0.666667 0.658177 Sc\n0.666667 0.333333 0.341823 Sc\n0.666667 0.333333 0.158177 Sc\n0.333333 0.666667 0.841823 Sc\n0.173191 0.346382 0.592404 Br\n0.826809 0.653618 0.407596 Br\n0.653618 0.826809 0.592404 Br\n0.826809 0.653618 0.092404 Br\n0.346382 0.173191 0.407596 Br\n0.173191 0.346382 0.907596 Br\n0.173191 0.826809 0.592404 Br\n0.346382 0.173191 0.092404 Br\n0.826809 0.173191 0.407596 Br\n0.653618 0.826809 0.907596 Br\n0.826809 0.173191 0.092404 Br\n0.173191 0.826809 0.907596 Br\n0.514641 0.029282 0.250000 Br\n0.485359 0.970718 0.750000 Br\n0.970718 0.485359 0.250000 Br\n0.029282 0.514641 0.750000 Br\n0.514641 0.485359 0.250000 Br\n0.485359 0.514641 0.750000 Br\n",
"nsites": 28,
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"elements": [
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"Sc",
"Br"
],
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"density": 3.6723362595413787,
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"volume": 1092.241811147444,
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"formula_full": "Cs6 Sc4 Br18",
"formula_reduced": "Cs3Sc2Br9",
"formula_anonymous": "A2B3C9",
"energy": -120.97339264,
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"updated_at": "2021-11-28T01:38:29.322000Z",
"spacegroup": 194
},
{
"id": "mp-24798",
"created_at": "2022-09-04T14:48:06.638876Z",
"structure_string": "Rb3 B12 H12 Cl1\n1.0\n4.865342 -5.113239 0.000000\n4.865342 5.113239 0.000000\n-0.508425 0.000000 7.039764\nRb B H Cl\n3 12 12 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.121327 0.839926 0.121327 B\n0.878673 0.160074 0.878673 B\n0.160074 0.878673 0.878673 B\n0.878673 0.878673 0.160074 B\n0.057973 0.057973 0.231551 B\n0.231551 0.057973 0.057973 B\n0.057973 0.231551 0.057973 B\n0.942027 0.768449 0.942027 B\n0.942027 0.942027 0.768449 B\n0.768449 0.942027 0.942027 B\n0.121327 0.121327 0.839926 B\n0.839926 0.121327 0.121327 B\n0.790954 0.790954 0.272273 H\n0.272273 0.790954 0.790954 H\n0.790954 0.272273 0.790954 H\n0.209046 0.727727 0.209046 H\n0.900676 0.900676 0.604138 H\n0.604138 0.900676 0.900676 H\n0.900676 0.604138 0.900676 H\n0.099324 0.395862 0.099324 H\n0.099324 0.099324 0.395862 H\n0.395862 0.099324 0.099324 H\n0.209046 0.209046 0.727727 H\n0.727727 0.209046 0.209046 H\n0.500000 0.500000 0.500000 Cl\n",
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"density": 2.056007122314881,
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"formula_full": "Rb3 B12 H12 Cl1",
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"spacegroup": 166
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{
"id": "mp-778057",
"created_at": "2022-09-04T14:48:06.645885Z",
"structure_string": "Na16 Sn8 O16\n1.0\n5.851947 0.000000 0.000000\n0.000000 6.879723 0.000000\n0.000000 0.000000 17.015319\nNa Sn O\n16 8 16\ndirect\n0.250000 0.121191 0.000000 Na\n0.250000 0.627098 0.000000 Na\n0.750000 0.372902 0.000000 Na\n0.750000 0.878809 0.000000 Na\n0.580921 0.124551 0.146992 Na\n0.080921 0.875449 0.146992 Na\n0.080921 0.375449 0.353008 Na\n0.580921 0.624551 0.353008 Na\n0.250000 0.127098 0.500000 Na\n0.750000 0.378809 0.500000 Na\n0.250000 0.621191 0.500000 Na\n0.750000 0.872902 0.500000 Na\n0.419079 0.375449 0.646992 Na\n0.919079 0.624551 0.646992 Na\n0.919079 0.124551 0.853008 Na\n0.419079 0.875449 0.853008 Na\n0.066889 0.368435 0.159169 Sn\n0.566889 0.631565 0.159169 Sn\n0.566889 0.131565 0.340831 Sn\n0.066889 0.868435 0.340831 Sn\n0.933111 0.131565 0.659169 Sn\n0.433111 0.868435 0.659169 Sn\n0.433111 0.368435 0.840831 Sn\n0.933111 0.631565 0.840831 Sn\n0.440512 0.847077 0.088787 O\n0.940512 0.152923 0.088787 O\n0.385718 0.402542 0.098852 O\n0.885718 0.597458 0.098852 O\n0.885718 0.097458 0.401148 O\n0.385718 0.902542 0.401148 O\n0.440512 0.347077 0.411213 O\n0.940512 0.652923 0.411213 O\n0.059488 0.347077 0.588787 O\n0.559488 0.652923 0.588787 O\n0.614282 0.097458 0.598852 O\n0.114282 0.902542 0.598852 O\n0.114282 0.402542 0.901148 O\n0.614282 0.597458 0.901148 O\n0.559488 0.152923 0.911213 O\n0.059488 0.847077 0.911213 O\n",
"nsites": 40,
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"volume": 685.0329037851616,
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"formula_full": "Na16 Sn8 O16",
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"formula_anonymous": "AB2C2",
"energy": -201.58955787,
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"updated_at": "2021-11-28T01:38:27.684000Z",
"spacegroup": 60
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{
"id": "mp-17899",
"created_at": "2022-09-04T14:48:06.645977Z",
"structure_string": "Mn6 V4 O16\n1.0\n6.329404 0.000000 0.000000\n-3.164702 5.964561 0.000000\n0.000000 0.000000 8.620321\nMn V O\n6 4 16\ndirect\n0.111991 0.723982 0.250000 Mn\n0.388009 0.276019 0.750000 Mn\n0.611991 0.723982 0.250000 Mn\n0.888009 0.276019 0.750000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.880521 0.761042 0.618315 V\n0.119479 0.238959 0.381684 V\n0.619479 0.238959 0.118316 V\n0.380521 0.761042 0.881684 V\n0.107350 0.766860 0.501455 O\n0.340491 0.233140 0.498544 O\n0.392651 0.233140 0.001456 O\n0.159509 0.766860 0.998544 O\n0.892650 0.233140 0.498544 O\n0.659511 0.766860 0.501455 O\n0.607351 0.766860 0.998544 O\n0.840490 0.233140 0.001456 O\n0.499470 0.998939 0.748765 O\n0.500530 0.001061 0.251236 O\n0.253907 0.507814 0.778050 O\n0.746093 0.492187 0.221950 O\n0.246093 0.492187 0.278051 O\n0.000531 0.001061 0.248764 O\n0.999469 0.998939 0.751236 O\n0.753907 0.507814 0.721950 O\n",
"nsites": 26,
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"formula_full": "Mn6 V4 O16",
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{
"id": "mp-1234754",
"created_at": "2022-09-04T14:48:06.646312Z",
"structure_string": "Sm3 Mg1 Bi1 Ru4 O14\n1.0\n-5.261298 0.042614 -5.257448\n5.302495 -5.305956 0.001415\n-5.244884 -5.248318 0.026097\nSm Mg Bi Ru O\n3 1 1 4 14\ndirect\n0.240498 0.356075 0.349670 Sm\n0.238124 0.884441 0.350218 Sm\n0.741958 0.369830 0.377016 Sm\n0.264323 0.633287 0.640354 Mg\n0.709248 0.356527 0.884322 Bi\n0.764718 0.882575 0.359151 Ru\n0.242174 0.881871 0.884445 Ru\n0.241582 0.360756 0.884399 Ru\n0.763620 0.882279 0.877535 Ru\n0.498974 0.249503 0.254740 O\n0.037982 0.519055 0.504269 O\n0.930002 0.965573 0.533000 O\n0.489630 0.534311 0.534681 O\n0.491994 0.957872 0.533873 O\n0.078378 0.539152 0.964463 O\n0.500585 0.962583 0.958261 O\n0.502298 0.538141 0.958372 O\n0.600556 0.801127 0.199885 O\n0.993068 0.209567 0.211179 O\n0.991053 0.783548 0.210686 O\n0.416475 0.208832 0.788742 O\n0.002433 0.797926 0.799110 O\n0.001399 0.200171 0.802741 O\n",
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