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{
"id": "mp-1216513",
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"structure_string": "V9 Ga4 Fe3\n1.0\n4.665025 0.000000 0.000000\n0.000000 4.700321 0.000000\n0.000000 0.048862 9.415645\nV Ga Fe\n9 4 3\ndirect\n0.500000 0.749768 0.500623 V\n0.750429 0.002227 0.247757 V\n0.749687 0.998684 0.751127 V\n0.000000 0.496708 0.121414 V\n0.000000 0.497218 0.625641 V\n0.500000 0.257362 0.001721 V\n0.500000 0.247975 0.500481 V\n0.249571 0.002227 0.247757 V\n0.250313 0.998684 0.751127 V\n0.500000 0.501551 0.249073 Ga\n0.500000 0.500948 0.753829 Ga\n0.000000 0.995316 0.998850 Ga\n0.000000 0.999652 0.499172 Ga\n0.000000 0.499261 0.373394 Fe\n0.000000 0.500436 0.875892 Fe\n0.500000 0.751982 0.002142 Fe\n",
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"formula_full": "V9 Ga4 Fe3",
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{
"id": "mp-1228009",
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"structure_string": "Ba1 La3 Sc4 H1 O12\n1.0\n-0.040339 0.000000 5.789692\n5.873393 0.000000 -0.040491\n0.000000 8.295112 0.000000\nBa La Sc H O\n1 3 4 1 12\ndirect\n0.500148 0.477894 0.250000 Ba\n0.982487 0.951901 0.250000 La\n0.484159 0.546112 0.750000 La\n0.014100 0.032878 0.750000 La\n0.995646 0.503793 0.981611 Sc\n0.505143 0.005739 0.500753 Sc\n0.995646 0.503793 0.518389 Sc\n0.505143 0.005739 0.999247 Sc\n0.938863 0.396140 0.250000 H\n0.392430 0.003954 0.250000 O\n0.054641 0.521352 0.250000 O\n0.602535 0.978940 0.750000 O\n0.890982 0.462889 0.750000 O\n0.728928 0.726431 0.034783 O\n0.807109 0.207786 0.441937 O\n0.288817 0.291401 0.563090 O\n0.217685 0.785821 0.942303 O\n0.288817 0.291401 0.936910 O\n0.217685 0.785821 0.557697 O\n0.728928 0.726431 0.465217 O\n0.807109 0.207786 0.058063 O\n",
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"elements": [
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"formula_full": "Ba1 La3 Sc4 H1 O12",
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"updated_at": "2021-11-28T01:35:14.562000Z",
"spacegroup": 6
},
{
"id": "mp-1075351",
"created_at": "2022-09-04T14:41:26.955654Z",
"structure_string": "Mg6 Si8\n1.0\n3.610081 0.000000 0.000000\n0.000000 7.073527 0.000000\n0.000000 1.027231 9.682267\nMg Si\n6 8\ndirect\n0.000000 0.316498 0.329191 Mg\n0.500000 0.874073 0.984049 Mg\n0.500000 0.742816 0.702626 Mg\n0.000000 0.202575 0.048821 Mg\n0.500000 0.147915 0.563210 Mg\n0.500000 0.610506 0.424913 Mg\n0.000000 0.909431 0.428872 Si\n0.000000 0.433521 0.635399 Si\n0.500000 0.519356 0.136579 Si\n0.000000 0.565155 0.924045 Si\n0.000000 0.070309 0.785574 Si\n0.500000 0.025126 0.258457 Si\n0.500000 0.337957 0.821215 Si\n0.000000 0.744633 0.203783 Si\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Mg-Si",
"density": 2.488420116014157,
"density_atomic": 0.0566236706288132,
"volume": 247.2464226449502,
"volume_molar": 10.63537685410244,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.03630882,
"energy_per_atom": -3.574022058571429,
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"spacegroup": 6
},
{
"id": "mp-757170",
"created_at": "2022-09-04T14:41:26.962047Z",
"structure_string": "Li8 Mn6 Sn2 P8 O32\n1.0\n4.841280 -0.011378 6.293671\n-0.025865 10.850103 -0.000062\n-4.841202 0.011306 6.293611\nLi Mn Sn P O\n8 6 2 8 32\ndirect\n0.501880 0.990139 0.503023 Li\n0.001879 0.990153 0.003069 Li\n0.746929 0.990153 0.748122 Li\n0.246977 0.990141 0.248117 Li\n0.499298 0.511631 0.994967 Li\n0.999293 0.511628 0.494985 Li\n0.255016 0.511627 0.750703 Li\n0.755030 0.511634 0.250701 Li\n0.111513 0.214036 0.638481 Mn\n0.393472 0.785160 0.856535 Mn\n0.893464 0.785176 0.356527 Mn\n0.389469 0.723848 0.360521 Mn\n0.889463 0.723889 0.860548 Mn\n0.611512 0.214122 0.138495 Mn\n0.615106 0.283668 0.634892 Sn\n0.115106 0.283664 0.134894 Sn\n0.173171 0.604217 0.076828 P\n0.673171 0.604215 0.576816 P\n0.336327 0.074721 0.913738 P\n0.836266 0.074728 0.413690 P\n0.670978 0.906980 0.079020 P\n0.170988 0.906966 0.579013 P\n0.817289 0.414860 0.932713 P\n0.317285 0.414866 0.432716 P\n0.238310 0.472643 0.011684 O\n0.738345 0.472653 0.511656 O\n0.474098 0.395968 0.275901 O\n0.974098 0.395968 0.775900 O\n0.511946 0.901708 0.238054 O\n0.011955 0.901694 0.738045 O\n0.263996 0.946004 0.986182 O\n0.763817 0.946008 0.486005 O\n0.731993 0.040214 0.018006 O\n0.232002 0.040202 0.517996 O\n0.494390 0.064428 0.755616 O\n0.994381 0.064428 0.255617 O\n0.514021 0.603846 0.735973 O\n0.014025 0.603853 0.235975 O\n0.770150 0.552043 0.979849 O\n0.270196 0.552061 0.479802 O\n0.137360 0.670628 0.913575 O\n0.637354 0.670628 0.413576 O\n0.336421 0.670625 0.112639 O\n0.836381 0.670670 0.612668 O\n0.179398 0.145448 0.870353 O\n0.679386 0.145521 0.370279 O\n0.379724 0.145521 0.070619 O\n0.879658 0.145448 0.570635 O\n0.637805 0.838353 0.915541 O\n0.137818 0.838348 0.415534 O\n0.834458 0.838355 0.112194 O\n0.334465 0.838347 0.612181 O\n0.645736 0.351541 0.910147 O\n0.145736 0.351542 0.410151 O\n0.839851 0.351542 0.104262 O\n0.339848 0.351542 0.604263 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Sn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-Sn",
"density": 3.471731451223811,
"density_atomic": 0.08469698033114656,
"volume": 661.1805967704199,
"volume_molar": 7.110218967021911,
"formula_full": "Li8 Mn6 Sn2 P8 O32",
"formula_reduced": "Li4Mn3Sn(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -423.29090215,
"energy_per_atom": -7.558766109821429,
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"total_magnetization": 3.2e-06,
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"updated_at": "2021-11-28T01:35:13.482000Z",
"spacegroup": 6
},
{
"id": "mp-1100600",
"created_at": "2022-09-04T14:41:27.342998Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.893784 0.000000 0.000000\n0.000000 8.406614 0.000000\n0.000000 0.093204 11.854702\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.745321 0.886072 Li\n0.500000 0.257218 0.627933 Li\n0.500000 0.743244 0.366991 Li\n0.000000 0.513623 0.006025 Li\n0.000000 0.000431 0.754749 Li\n0.000000 0.499138 0.498301 Li\n0.500000 0.255236 0.124830 Li\n0.000000 0.984623 0.241658 Li\n0.500000 0.747492 0.121451 Li\n0.000000 0.988779 0.000986 Mn\n0.000000 0.003144 0.501689 Mn\n0.000000 0.497998 0.749205 Co\n0.000000 0.526146 0.244739 Co\n0.500000 0.253472 0.876594 Co\n0.500000 0.746724 0.627144 Co\n0.500000 0.258520 0.367588 Co\n0.500000 0.001880 0.885931 O\n0.500000 0.501184 0.628762 O\n0.500000 0.996916 0.392464 O\n0.000000 0.771459 0.997678 O\n0.000000 0.251127 0.758647 O\n0.000000 0.768105 0.516709 O\n0.500000 0.497300 0.134111 O\n0.000000 0.244532 0.257497 O\n0.500000 0.494439 0.869474 O\n0.500000 0.006427 0.611894 O\n0.500000 0.491525 0.370539 O\n0.000000 0.233145 0.990081 O\n0.000000 0.746647 0.735555 O\n0.000000 0.232286 0.491531 O\n0.500000 0.001173 0.108886 O\n0.000000 0.740742 0.254287 O\n",
"nsites": 32,
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],
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"density": 4.163038389028947,
"density_atomic": 0.11096144897213343,
"volume": 288.38844748716645,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.53829307,
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{
"id": "mp-1226421",
"created_at": "2022-09-04T14:41:27.912231Z",
"structure_string": "Cr8 Mo4 P12\n1.0\n0.000000 -3.129927 0.000000\n-5.460044 0.000000 -0.003822\n-0.012829 0.000000 -18.260005\nCr Mo P\n8 4 12\ndirect\n0.750000 0.994735 0.602762 Cr\n0.750000 0.994234 0.934493 Cr\n0.250000 0.510701 0.101394 Cr\n0.250000 0.508606 0.439511 Cr\n0.250000 0.508528 0.769950 Cr\n0.250000 0.011825 0.061046 Cr\n0.250000 0.009488 0.398622 Cr\n0.250000 0.010708 0.730261 Cr\n0.750000 0.493162 0.230543 Mo\n0.750000 0.489872 0.564770 Mo\n0.750000 0.490177 0.896093 Mo\n0.750000 0.993285 0.269322 Mo\n0.750000 0.310402 0.023240 P\n0.750000 0.316953 0.361373 P\n0.750000 0.309713 0.691624 P\n0.750000 0.815815 0.138295 P\n0.750000 0.821072 0.476906 P\n0.750000 0.819088 0.808254 P\n0.250000 0.678155 0.319141 P\n0.250000 0.696250 0.648792 P\n0.250000 0.695955 0.980376 P\n0.250000 0.179051 0.180681 P\n0.250000 0.170925 0.520351 P\n0.250000 0.171298 0.852203 P\n",
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"density": 6.233449670515278,
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"formula_full": "Cr8 Mo4 P12",
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{
"id": "mp-534782",
"created_at": "2022-09-04T14:41:27.621490Z",
"structure_string": "Ca18 Nd2 Si3 P9 O48 F3\n1.0\n13.896482 0.000000 0.000000\n0.000000 9.537998 0.000000\n0.000000 4.762760 8.306908\nCa Nd Si P O F\n18 2 3 9 48 3\ndirect\n0.249941 0.002395 0.754307 Ca\n0.750059 0.002395 0.754307 Ca\n0.250440 0.242325 0.000671 Ca\n0.749560 0.242325 0.000671 Ca\n0.375136 0.660490 0.675134 Ca\n0.875744 0.666156 0.669894 Ca\n0.124256 0.666156 0.669894 Ca\n0.624864 0.660490 0.675134 Ca\n0.500000 0.276992 0.726738 Ca\n0.250276 0.755133 0.245711 Ca\n0.749724 0.755133 0.245711 Ca\n0.122131 0.326408 0.332150 Ca\n0.624467 0.330116 0.332805 Ca\n0.877869 0.326408 0.332150 Ca\n0.375533 0.330116 0.332805 Ca\n0.500000 0.715388 0.005578 Ca\n0.000000 0.004877 0.259625 Ca\n0.500000 0.014147 0.271789 Ca\n0.000000 0.240669 0.752965 Nd\n0.000000 0.749628 0.002018 Nd\n0.000000 0.393162 0.971206 Si\n0.500000 0.380953 0.974595 Si\n0.000000 0.975149 0.635441 Si\n0.500000 0.972220 0.646263 P\n0.251759 0.376698 0.592908 P\n0.748241 0.376698 0.592908 P\n0.000000 0.636173 0.389529 P\n0.500000 0.648408 0.379580 P\n0.249982 0.026228 0.374711 P\n0.750018 0.026228 0.374711 P\n0.251234 0.596654 0.029949 P\n0.748766 0.596654 0.029949 P\n0.907706 0.919556 0.761618 O\n0.411069 0.919676 0.759547 O\n0.092294 0.919556 0.761618 O\n0.588931 0.919676 0.759547 O\n0.251137 0.667070 0.845425 O\n0.748863 0.667070 0.845425 O\n0.000000 0.593678 0.873992 O\n0.500000 0.581742 0.870243 O\n0.093288 0.336469 0.904171 O\n0.593210 0.317896 0.914996 O\n0.906712 0.336469 0.904171 O\n0.406790 0.317896 0.914996 O\n0.000000 0.873015 0.539576 O\n0.500000 0.877107 0.551602 O\n0.252279 0.495318 0.658464 O\n0.747721 0.495318 0.658464 O\n0.251141 0.841154 0.490200 O\n0.748859 0.841154 0.490200 O\n0.000000 0.535412 0.577930 O\n0.500000 0.556687 0.568451 O\n0.341749 0.265990 0.644516 O\n0.837260 0.262144 0.656946 O\n0.658251 0.265990 0.644516 O\n0.162740 0.262144 0.656946 O\n0.910189 0.746976 0.332836 O\n0.411283 0.762067 0.317646 O\n0.089811 0.746976 0.332836 O\n0.588717 0.762067 0.317646 O\n0.247687 0.468607 0.405351 O\n0.752313 0.468607 0.405351 O\n0.000000 0.172060 0.518656 O\n0.500000 0.156141 0.524288 O\n0.000000 0.522834 0.316078 O\n0.500000 0.523099 0.320898 O\n0.248532 0.120172 0.469718 O\n0.751468 0.120172 0.469718 O\n0.340405 0.652754 0.086546 O\n0.838645 0.655613 0.084021 O\n0.161355 0.655613 0.084021 O\n0.659595 0.652754 0.086546 O\n0.750281 0.408649 0.122274 O\n0.249719 0.408649 0.122274 O\n0.000000 0.317995 0.165861 O\n0.500000 0.317586 0.169072 O\n0.161225 0.079961 0.261475 O\n0.659572 0.083174 0.265084 O\n0.340428 0.083174 0.265084 O\n0.838775 0.079961 0.261475 O\n0.251439 0.996617 0.000509 F\n0.748561 0.996617 0.000509 F\n0.000000 0.999942 0.008863 F\n",
"nsites": 83,
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"elements": [
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"chemical_system": "Ca-F-Nd-O-P-Si",
"density": 3.3147482024659185,
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"volume": 1101.035943659048,
"volume_molar": 7.988666788595441,
"formula_full": "Ca18 Nd2 Si3 P9 O48 F3",
"formula_reduced": "Ca18Nd2Si3P9(O16F)3",
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"energy": -639.81665013,
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},
{
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