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{
"id": "mp-849995",
"created_at": "2022-09-04T14:43:11.319082Z",
"structure_string": "Li7 Sc9 Fe1 Si20 O60\n1.0\n9.047035 0.000000 0.000000\n-4.522776 10.217980 0.000000\n-0.004826 -3.568201 12.389459\nLi Sc Fe Si O\n7 9 1 20 60\ndirect\n0.701098 0.899677 0.051071 Li\n0.499323 0.500421 0.250664 Li\n0.298788 0.101546 0.450576 Li\n0.693528 0.899605 0.549731 Li\n0.096797 0.698371 0.648035 Li\n0.899809 0.300904 0.849929 Li\n0.299742 0.101183 0.951131 Li\n0.058231 0.894944 0.052076 Sc\n0.748952 0.698750 0.151695 Sc\n0.861761 0.500268 0.250836 Sc\n0.549896 0.302551 0.350583 Sc\n0.659850 0.103190 0.448356 Sc\n0.455714 0.697022 0.651420 Sc\n0.146510 0.499781 0.750102 Sc\n0.262028 0.304417 0.847801 Sc\n0.945708 0.098920 0.948796 Sc\n0.348789 0.899757 0.549377 Fe\n0.597981 0.369636 0.016695 Si\n0.127668 0.426396 0.080753 Si\n0.672898 0.171670 0.116763 Si\n0.200043 0.227508 0.183013 Si\n0.932446 0.025906 0.282779 Si\n0.400966 0.973800 0.219462 Si\n0.470378 0.772404 0.317973 Si\n0.004588 0.827029 0.386013 Si\n0.199481 0.577228 0.418125 Si\n0.728185 0.630859 0.484498 Si\n0.268398 0.372324 0.516204 Si\n0.796322 0.428215 0.583967 Si\n0.997996 0.170229 0.616182 Si\n0.522883 0.222517 0.681313 Si\n0.600558 0.027497 0.781045 Si\n0.079961 0.973250 0.714702 Si\n0.806182 0.773838 0.817211 Si\n0.327808 0.829624 0.882452 Si\n0.867549 0.569220 0.915238 Si\n0.398702 0.630267 0.984548 Si\n0.619312 0.232672 0.026116 O\n0.139526 0.110491 0.065100 O\n0.805625 0.114248 0.070138 O\n0.588004 0.685344 0.031844 O\n0.917979 0.687746 0.031117 O\n0.285378 0.563752 0.073841 O\n0.516162 0.035272 0.129529 O\n0.979375 0.464267 0.122604 O\n0.658092 0.487616 0.134292 O\n0.179846 0.363641 0.170177 O\n0.390057 0.285667 0.229581 O\n0.875888 0.908864 0.164970 O\n0.720658 0.290489 0.232251 O\n0.214829 0.934177 0.178314 O\n0.085743 0.163224 0.271832 O\n0.423281 0.838674 0.229869 O\n0.782337 0.059720 0.326510 O\n0.932266 0.709809 0.269913 O\n0.463768 0.091141 0.337355 O\n0.608238 0.720196 0.274210 O\n0.314285 0.634120 0.326432 O\n0.670420 0.514028 0.366623 O\n0.012681 0.537853 0.379015 O\n0.994038 0.967499 0.372612 O\n0.225229 0.443907 0.430095 O\n0.730253 0.310365 0.467524 O\n0.401425 0.315147 0.469939 O\n0.195311 0.884064 0.432685 O\n0.521285 0.888222 0.437302 O\n0.888600 0.767747 0.476439 O\n0.111099 0.236018 0.527462 O\n0.467794 0.102621 0.564247 O\n0.807534 0.111018 0.570728 O\n0.595655 0.688705 0.529881 O\n0.264715 0.696996 0.535457 O\n0.775324 0.564613 0.573036 O\n0.023368 0.035151 0.626845 O\n0.986625 0.485416 0.629917 O\n0.319454 0.490263 0.632821 O\n0.682012 0.356157 0.670139 O\n0.375252 0.262796 0.719637 O\n0.534210 0.911367 0.662097 O\n0.057304 0.287688 0.733899 O\n0.211787 0.914915 0.666593 O\n0.579103 0.164851 0.773260 O\n0.927379 0.834316 0.728545 O\n0.790786 0.080275 0.824661 O\n0.269575 0.711647 0.764767 O\n0.133862 0.088996 0.833037 O\n0.622394 0.741085 0.773793 O\n0.822082 0.635256 0.825211 O\n0.330568 0.511869 0.868369 O\n0.002784 0.514219 0.870197 O\n0.485851 0.963758 0.869662 O\n0.712010 0.432971 0.927339 O\n0.073780 0.309253 0.962595 O\n0.408380 0.314351 0.970816 O\n0.195387 0.886306 0.928707 O\n0.866696 0.889987 0.935585 O\n0.379902 0.766450 0.971350 O\n",
"nsites": 97,
"nelements": 5,
"elements": [
"Li",
"Sc",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Sc-Si",
"density": 2.944239764794848,
"density_atomic": 0.08469310841812984,
"volume": 1145.311605769752,
"volume_molar": 7.1105440247495615,
"formula_full": "Li7 Sc9 Fe1 Si20 O60",
"formula_reduced": "Li7Sc9Fe(SiO3)20",
"formula_anonymous": "AB7C9D20E60",
"energy": -797.24808911,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:03.195000Z",
"spacegroup": 1
},
{
"id": "mp-1174528",
"created_at": "2022-09-04T14:43:11.246484Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n5.400063 -0.062203 -2.393715\n1.288438 12.274418 2.518139\n-0.232108 0.028926 6.560623\nLi Mn Co O\n14 4 6 24\ndirect\n0.166673 0.333333 0.333327 Li\n0.166671 0.833335 0.833327 Li\n0.411902 0.331217 0.831818 Li\n0.409493 0.831437 0.332472 Li\n0.921434 0.335449 0.834850 Li\n0.923840 0.835230 0.334197 Li\n0.093560 0.170208 0.664353 Li\n0.092080 0.670237 0.163503 Li\n0.239767 0.496459 0.002322 Li\n0.241249 0.996428 0.503172 Li\n0.764771 0.496592 0.009714 Li\n0.764002 0.996970 0.510628 Li\n0.568558 0.170077 0.656947 Li\n0.569326 0.669698 0.156032 Li\n0.002186 0.498651 0.496185 Mn\n0.000840 0.998990 0.995383 Mn\n0.331152 0.168014 0.170500 Mn\n0.332487 0.667678 0.671283 Mn\n0.666676 0.833334 0.833336 Co\n0.666672 0.333330 0.333333 Co\n0.494978 0.495990 0.494901 Co\n0.494788 0.995741 0.996262 Co\n0.838350 0.170675 0.171760 Co\n0.838548 0.670928 0.670403 Co\n0.029356 0.345112 0.570468 O\n0.028615 0.844396 0.069815 O\n0.303972 0.321552 0.096177 O\n0.304716 0.822275 0.596833 O\n0.679647 0.166369 0.395531 O\n0.680078 0.665241 0.897585 O\n0.653246 0.001435 0.769056 O\n0.653685 0.500301 0.271126 O\n0.348580 0.005397 0.227093 O\n0.350141 0.505839 0.727022 O\n0.983198 0.160826 0.939670 O\n0.984752 0.661266 0.439592 O\n0.551462 0.341568 0.570847 O\n0.552522 0.843229 0.067159 O\n0.781870 0.325099 0.095814 O\n0.780829 0.823438 0.599520 O\n0.207006 0.164266 0.396034 O\n0.207869 0.664544 0.895905 O\n0.125456 0.002125 0.770744 O\n0.126315 0.502394 0.270624 O\n0.872773 0.007409 0.226889 O\n0.874069 0.507818 0.726553 O\n0.459272 0.158847 0.940131 O\n0.460571 0.659254 0.439798 O\n",
"nsites": 48,
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"elements": [
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"O"
],
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"density": 4.0901521109770504,
"density_atomic": 0.11211933304534188,
"volume": 428.11528303141483,
"volume_molar": 5.371188533171707,
"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -315.63950335,
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"updated_at": "2021-11-28T01:36:05.512000Z",
"spacegroup": 2
},
{
"id": "mp-1233239",
"created_at": "2022-09-04T14:43:10.368506Z",
"structure_string": "Cs2 Ca1 Tm2 W4 O16\n1.0\n4.317834 5.726475 -3.686133\n4.371834 -5.677828 -3.547353\n0.297573 0.095347 -7.564891\nCs Ca Tm W O\n2 1 2 4 16\ndirect\n0.748864 0.254520 0.740765 Cs\n0.212397 0.782361 0.263347 Cs\n0.990319 0.994452 0.779853 Ca\n0.313976 0.790943 0.732557 Tm\n0.784990 0.201158 0.251307 Tm\n0.303215 0.313022 0.701687 W\n0.702914 0.685744 0.297537 W\n0.683355 0.689095 0.809027 W\n0.297906 0.284590 0.216665 W\n0.360460 0.251365 0.957624 O\n0.641017 0.765038 0.037577 O\n0.741813 0.634335 0.564182 O\n0.226172 0.341973 0.466337 O\n0.619534 0.920561 0.633567 O\n0.331025 0.047545 0.397430 O\n0.054201 0.331573 0.895574 O\n0.958617 0.686398 0.086304 O\n0.413577 0.627586 0.539604 O\n0.593183 0.375005 0.451216 O\n0.368208 0.575777 0.988576 O\n0.613944 0.405953 0.047955 O\n0.258205 0.036395 0.796712 O\n0.766331 0.970736 0.177425 O\n0.947206 0.764499 0.691405 O\n0.026902 0.211046 0.332910 O\n",
"nsites": 25,
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"elements": [
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"Ca",
"Tm",
"W",
"O"
],
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"density_atomic": 0.06896554306787295,
"volume": 362.4998642495437,
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"formula_full": "Cs2 Ca1 Tm2 W4 O16",
"formula_reduced": "Cs2CaTm2(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -208.53904341000003,
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{
"id": "mp-1034501",
"created_at": "2022-09-04T14:43:12.265540Z",
"structure_string": "Mg14 Ni1 C1 O16\n1.0\n8.498540 0.000000 0.000000\n0.000000 8.498540 0.000000\n0.000000 0.000000 4.233788\nMg Ni C O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.249144 0.500000 Mg\n0.000000 0.750856 0.500000 Mg\n0.500000 0.252831 0.500000 Mg\n0.500000 0.747169 0.500000 Mg\n0.249144 0.000000 0.500000 Mg\n0.252831 0.500000 0.500000 Mg\n0.750856 0.000000 0.500000 Mg\n0.747169 0.500000 0.500000 Mg\n0.251251 0.251251 0.000000 Mg\n0.251251 0.748749 0.000000 Mg\n0.748749 0.251251 0.000000 Mg\n0.748749 0.748749 0.000000 Mg\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 C\n0.251124 0.000000 0.000000 O\n0.248627 0.500000 0.000000 O\n0.748876 0.000000 0.000000 O\n0.751373 0.500000 0.000000 O\n0.250286 0.250286 0.500000 O\n0.250286 0.749714 0.500000 O\n0.749714 0.250286 0.500000 O\n0.749714 0.749714 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.251124 0.000000 O\n0.000000 0.748876 0.000000 O\n0.500000 0.248627 0.000000 O\n0.500000 0.751373 0.000000 O\n",
"nsites": 32,
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"density": 3.6218800469211057,
"density_atomic": 0.1046483114033536,
"volume": 305.7861094065825,
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"formula_full": "Mg14 Ni1 C1 O16",
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"energy": -200.14816565,
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"updated_at": "2021-11-28T01:36:17.118000Z",
"spacegroup": 123
},
{
"id": "mp-772414",
"created_at": "2022-09-04T14:43:11.301751Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.784662 0.000000 0.000000\n-0.120072 8.862248 0.000000\n-0.033357 -0.143716 10.247530\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.241299 0.916706 0.879230 Na\n0.244277 0.917046 0.378355 Na\n0.998812 0.744562 0.623958 Na\n0.499887 0.743186 0.622832 Na\n0.501054 0.744848 0.125917 Na\n0.501102 0.254797 0.875100 Na\n0.502002 0.255638 0.377271 Na\n0.998744 0.254017 0.376381 Na\n0.026298 0.725044 0.115960 Li\n0.977394 0.271655 0.883370 Li\n0.760158 0.091885 0.628049 Li\n0.764997 0.088632 0.125437 Li\n0.751892 0.640112 0.889931 Mn\n0.752123 0.636951 0.387197 Mn\n0.247379 0.358048 0.613018 Mn\n0.246467 0.356161 0.110125 Mn\n0.244766 0.585613 0.854813 P\n0.246118 0.590715 0.351117 P\n0.753172 0.403547 0.649797 P\n0.753335 0.408707 0.145587 P\n0.759029 0.956043 0.867362 C\n0.751246 0.948212 0.363490 C\n0.249162 0.058226 0.634193 C\n0.240112 0.051901 0.131761 C\n0.253315 0.913342 0.645028 O\n0.225864 0.906523 0.140589 O\n0.747915 0.916686 0.989113 O\n0.752696 0.913535 0.487139 O\n0.752435 0.852084 0.775127 O\n0.755117 0.842690 0.273819 O\n0.068591 0.683453 0.902225 O\n0.435427 0.670984 0.899965 O\n0.067412 0.681696 0.401507 O\n0.434764 0.684086 0.387628 O\n0.243704 0.574015 0.702512 O\n0.747435 0.563625 0.589507 O\n0.230811 0.575445 0.198374 O\n0.769356 0.571536 0.090208 O\n0.230312 0.422397 0.908197 O\n0.769121 0.423297 0.801824 O\n0.252665 0.430048 0.409030 O\n0.756156 0.423868 0.297491 O\n0.566038 0.307970 0.614637 O\n0.929410 0.308198 0.600973 O\n0.562695 0.323099 0.102086 O\n0.926360 0.306253 0.099501 O\n0.246224 0.145165 0.737418 O\n0.245339 0.137534 0.236548 O\n0.247411 0.119728 0.519100 O\n0.249931 0.116595 0.018634 O\n0.776248 0.096322 0.834440 O\n0.746422 0.087573 0.327125 O\n",
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],
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"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
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{
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"structure_string": "Zn2 Fe10 N8\n1.0\n8.325352 0.000000 0.000000\n0.000000 5.479225 0.000000\n0.000000 0.000000 4.473626\nZn Fe N\n2 10 8\ndirect\n0.750000 0.250000 0.710736 Zn\n0.250000 0.750000 0.289264 Zn\n0.555150 0.492541 0.255422 Fe\n0.944850 0.492541 0.255422 Fe\n0.555150 0.007459 0.255422 Fe\n0.944850 0.007459 0.255422 Fe\n0.444850 0.507459 0.744578 Fe\n0.055150 0.507459 0.744578 Fe\n0.444850 0.992541 0.744578 Fe\n0.055150 0.992541 0.744578 Fe\n0.750000 0.750000 0.823521 Fe\n0.250000 0.250000 0.176479 Fe\n0.750000 0.003694 0.087058 N\n0.750000 0.496306 0.087058 N\n0.250000 0.996306 0.912942 N\n0.250000 0.503694 0.912942 N\n0.572171 0.750000 0.544013 N\n0.927829 0.750000 0.544013 N\n0.427829 0.250000 0.455987 N\n0.072171 0.250000 0.455987 N\n",
"nsites": 20,
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"formula_full": "Zn2 Fe10 N8",
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{
"id": "mp-1221661",
"created_at": "2022-09-04T14:43:10.374122Z",
"structure_string": "Mn2 Co2 B2\n1.0\n0.000000 3.526210 3.607259\n2.093162 0.000000 3.607259\n2.093162 3.526210 0.000000\nMn Co B\n2 2 2\ndirect\n0.338163 0.661837 0.338163 Mn\n0.661837 0.338163 0.661837 Mn\n0.166659 0.166659 0.833341 Co\n0.833341 0.833341 0.166659 Co\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n",
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}