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{
"id": "mp-1203751",
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"structure_string": "Dy4 Mo6 H4 Se4 O34\n1.0\n7.305384 0.000000 0.000000\n0.000000 6.863923 0.000000\n0.000000 2.429252 14.160619\nDy Mo H Se O\n4 6 4 4 34\ndirect\n0.250000 0.387193 0.541025 Dy\n0.750000 0.612807 0.458975 Dy\n0.250000 0.744316 0.122046 Dy\n0.750000 0.255684 0.877954 Dy\n0.004399 0.210223 0.137715 Mo\n0.504399 0.789777 0.862285 Mo\n0.995601 0.789777 0.862285 Mo\n0.495601 0.210223 0.137715 Mo\n0.750000 0.129836 0.332193 Mo\n0.250000 0.870164 0.667807 Mo\n0.356696 0.246901 0.360292 H\n0.856696 0.753099 0.639708 H\n0.643304 0.753099 0.639708 H\n0.143304 0.246901 0.360292 H\n0.250000 0.789425 0.382555 Se\n0.750000 0.210575 0.617445 Se\n0.750000 0.747264 0.189314 Se\n0.250000 0.252736 0.810686 Se\n0.073312 0.648819 0.444367 O\n0.573312 0.351181 0.555633 O\n0.926688 0.351181 0.555633 O\n0.426688 0.648819 0.444367 O\n0.250000 0.713168 0.275527 O\n0.750000 0.286832 0.724473 O\n0.750000 0.800590 0.301401 O\n0.250000 0.199410 0.698599 O\n0.939902 0.884715 0.141922 O\n0.439902 0.115285 0.858078 O\n0.060098 0.115285 0.858078 O\n0.560098 0.884715 0.141922 O\n0.250000 0.093525 0.129272 O\n0.750000 0.906475 0.870728 O\n0.933478 0.238410 0.018587 O\n0.433478 0.761590 0.981413 O\n0.066522 0.761590 0.981413 O\n0.566522 0.238410 0.018587 O\n0.074105 0.453145 0.145367 O\n0.574105 0.546855 0.854633 O\n0.925895 0.546855 0.854633 O\n0.425895 0.453145 0.145367 O\n0.996867 0.123116 0.286216 O\n0.496867 0.876884 0.713784 O\n0.003133 0.876884 0.713784 O\n0.503133 0.123116 0.286216 O\n0.750000 0.230651 0.177690 O\n0.250000 0.769349 0.822310 O\n0.750000 0.370270 0.363319 O\n0.250000 0.629730 0.636681 O\n0.750000 0.972267 0.443087 O\n0.250000 0.027733 0.556913 O\n0.250000 0.298225 0.391171 O\n0.750000 0.701775 0.608829 O\n",
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},
{
"id": "mp-12787",
"created_at": "2022-09-04T14:39:07.833039Z",
"structure_string": "Si6 O12\n1.0\n2.517228 7.049813 0.000000\n-2.517228 7.049813 0.000000\n0.000000 5.620053 6.948767\nSi O\n6 12\ndirect\n0.066816 0.599249 0.658567 Si\n0.400751 0.933184 0.841433 Si\n0.933184 0.400751 0.341433 Si\n0.599249 0.066816 0.158567 Si\n0.979341 0.020659 0.250000 Si\n0.020659 0.979341 0.750000 Si\n0.861596 0.280742 0.298184 O\n0.719258 0.138404 0.201816 O\n0.138404 0.719258 0.701816 O\n0.280742 0.861596 0.798184 O\n0.068967 0.734399 0.433628 O\n0.265601 0.931033 0.066372 O\n0.678987 0.754067 0.299835 O\n0.245933 0.321013 0.200165 O\n0.321013 0.245933 0.700165 O\n0.754067 0.678987 0.799835 O\n0.734399 0.068967 0.933628 O\n0.931033 0.265601 0.566372 O\n",
"nsites": 18,
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"volume": 246.62545322611072,
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"formula_full": "Si6 O12",
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},
{
"id": "mp-556313",
"created_at": "2022-09-04T14:39:07.834075Z",
"structure_string": "V8 Cd4 O24\n1.0\n4.969669 0.000000 0.000000\n0.000000 5.855154 0.000000\n0.000000 0.000000 14.382157\nV Cd O\n8 4 24\ndirect\n0.221215 0.182711 0.332508 V\n0.221215 0.682711 0.167492 V\n0.721215 0.317289 0.167492 V\n0.278785 0.182711 0.667492 V\n0.278785 0.682711 0.832508 V\n0.778785 0.317289 0.832508 V\n0.721215 0.817289 0.332508 V\n0.778785 0.817289 0.667492 V\n0.250000 0.218024 0.000000 Cd\n0.750000 0.281976 0.500000 Cd\n0.750000 0.781976 0.000000 Cd\n0.250000 0.718024 0.500000 Cd\n0.894044 0.650896 0.246156 O\n0.386770 0.880318 0.909858 O\n0.386770 0.380318 0.590142 O\n0.481574 0.421987 0.893712 O\n0.018426 0.921987 0.393712 O\n0.518426 0.078013 0.393712 O\n0.113230 0.880318 0.090142 O\n0.981574 0.078013 0.606288 O\n0.105956 0.349104 0.753844 O\n0.113230 0.380318 0.409858 O\n0.886770 0.619682 0.590142 O\n0.481574 0.921987 0.606288 O\n0.894044 0.150896 0.253844 O\n0.018426 0.421987 0.106288 O\n0.518426 0.578013 0.106288 O\n0.981574 0.578013 0.893712 O\n0.613230 0.119682 0.090142 O\n0.394044 0.849104 0.253844 O\n0.105956 0.849104 0.746156 O\n0.886770 0.119682 0.909858 O\n0.613230 0.619682 0.409858 O\n0.394044 0.349104 0.246156 O\n0.605956 0.650896 0.753844 O\n0.605956 0.150896 0.746156 O\n",
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"elements": [
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"density": 4.924788869237227,
"density_atomic": 0.08602262465957443,
"volume": 418.49455468798175,
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"formula_full": "V8 Cd4 O24",
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"energy": -272.1621361,
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"spacegroup": 60
},
{
"id": "mp-1238872",
"created_at": "2022-09-04T14:39:15.625335Z",
"structure_string": "Cu1 Cl2\n1.0\n6.662224 -1.768523 0.000000\n6.662224 1.768523 0.000000\n6.192760 0.000000 3.026983\nCu Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.734732 0.734732 0.734732 Cl\n0.265268 0.265268 0.265268 Cl\n",
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"elements": [
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"density": 3.1300151801702505,
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"volume": 71.32962165709345,
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"formula_full": "Cu1 Cl2",
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{
"id": "mp-1177679",
"created_at": "2022-09-04T14:39:07.843626Z",
"structure_string": "Li6 Fe4 Si4 O16\n1.0\n5.132060 0.000000 0.000000\n0.000000 6.559984 0.000000\n0.000000 0.156140 10.663580\nLi Fe Si O\n6 4 4 16\ndirect\n0.430101 0.883905 0.156459 Li\n0.936646 0.376425 0.336658 Li\n0.527301 0.626406 0.423736 Li\n0.569899 0.883905 0.656459 Li\n0.063354 0.376425 0.836658 Li\n0.472699 0.626406 0.923736 Li\n0.427120 0.369248 0.160356 Fe\n0.936909 0.890750 0.337091 Fe\n0.572880 0.369248 0.660356 Fe\n0.063091 0.890750 0.837091 Fe\n0.931800 0.631983 0.093829 Si\n0.439201 0.135291 0.411692 Si\n0.068200 0.631983 0.593829 Si\n0.560799 0.135291 0.911692 Si\n0.484857 0.124446 0.058638 O\n0.610397 0.634592 0.092758 O\n0.044346 0.829973 0.172876 O\n0.040432 0.427462 0.163196 O\n0.563327 0.929186 0.339795 O\n0.543718 0.349978 0.345947 O\n0.121131 0.122377 0.386249 O\n0.962197 0.651563 0.444824 O\n0.515143 0.124446 0.558638 O\n0.389603 0.634592 0.592758 O\n0.955654 0.829973 0.672876 O\n0.959568 0.427462 0.663196 O\n0.436673 0.929186 0.839795 O\n0.456282 0.349978 0.845947 O\n0.878869 0.122377 0.886249 O\n0.037803 0.651563 0.944824 O\n",
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"formula_full": "Li6 Fe4 Si4 O16",
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{
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"structure_string": "Zr4 P8 S28\n1.0\n0.000000 7.589246 15.130925\n4.570966 0.000000 15.130925\n4.570966 7.589246 0.000000\nZr P S\n4 8 28\ndirect\n0.888187 0.888187 0.111813 Zr\n0.361813 0.361813 0.138187 Zr\n0.111813 0.111813 0.888187 Zr\n0.138187 0.138187 0.361813 Zr\n0.749474 0.135037 0.870063 P\n0.135037 0.749474 0.245426 P\n0.500526 0.114963 0.379937 P\n0.114963 0.500526 0.004574 P\n0.379937 0.004574 0.500526 P\n0.004574 0.379937 0.114963 P\n0.870063 0.245426 0.749474 P\n0.245426 0.870063 0.135037 P\n0.729673 0.270327 0.729673 S\n0.108719 0.245556 0.644582 S\n0.004444 0.141281 0.248856 S\n0.141281 0.004444 0.605418 S\n0.955525 0.437732 0.358100 S\n0.437732 0.955525 0.248643 S\n0.294475 0.812268 0.891900 S\n0.812268 0.294475 0.001357 S\n0.842387 0.446998 0.091755 S\n0.245556 0.108719 0.001144 S\n0.407613 0.803002 0.158245 S\n0.803002 0.407613 0.631140 S\n0.091755 0.618860 0.842387 S\n0.618860 0.091755 0.446998 S\n0.158245 0.631140 0.407613 S\n0.631140 0.158245 0.803002 S\n0.358100 0.248643 0.955525 S\n0.248643 0.358100 0.437732 S\n0.891900 0.001357 0.294475 S\n0.001357 0.891900 0.812268 S\n0.001144 0.644582 0.245556 S\n0.644582 0.001144 0.108719 S\n0.248856 0.605418 0.004444 S\n0.605418 0.248856 0.141281 S\n0.520327 0.979673 0.520327 S\n0.979673 0.520327 0.979673 S\n0.446998 0.842387 0.618860 S\n0.270327 0.729673 0.270327 S\n",
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{
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"structure_string": "Mg12 Si10\n1.0\n1.984391 15.406664 0.000000\n-1.984391 15.406664 0.000000\n0.000000 0.162456 7.024034\nMg Si\n12 10\ndirect\n0.721089 0.721089 0.950473 Mg\n0.993922 0.993922 0.517323 Mg\n0.565648 0.565648 0.698561 Mg\n0.419354 0.419354 0.329369 Mg\n0.836428 0.836428 0.385966 Mg\n0.158370 0.158370 0.708311 Mg\n0.528466 0.528466 0.207758 Mg\n0.456994 0.456994 0.832913 Mg\n0.276958 0.276958 0.718113 Mg\n0.173616 0.173616 0.223054 Mg\n0.724706 0.724706 0.485222 Mg\n0.272654 0.272654 0.215074 Mg\n0.966046 0.966046 0.143373 Si\n0.019296 0.019296 0.893634 Si\n0.632217 0.632217 0.989577 Si\n0.349726 0.349726 0.016129 Si\n0.908180 0.908180 0.644450 Si\n0.084211 0.084211 0.400703 Si\n0.633763 0.633763 0.432322 Si\n0.361257 0.361257 0.650622 Si\n0.894707 0.894707 0.006827 Si\n0.087930 0.087930 0.046547 Si\n",
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{
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"structure_string": "Rb3 Tc1\n1.0\n-3.082435 3.082435 5.619647\n3.082435 -3.082435 5.619647\n3.082435 3.082435 -5.619647\nRb Tc\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Tc\n",
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{
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"structure_string": "K1 Co2 O4\n1.0\n-1.612424 -2.518611 0.000000\n-1.612424 2.518611 0.000000\n0.000000 0.000000 -12.089650\nK Co O\n1 2 4\ndirect\n0.332883 0.667117 0.750000 K\n0.997906 0.002094 0.496462 Co\n0.997906 0.002094 0.003538 Co\n0.689450 0.310550 0.589085 O\n0.312853 0.687147 0.425844 O\n0.312853 0.687147 0.074156 O\n0.689450 0.310550 0.910915 O\n",
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{
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"structure_string": "Ho6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.568300\n-4.404756 -7.629262 0.000000\n-4.404756 7.629262 0.000000\nHo Co Sn\n6 16 8\ndirect\n0.784884 0.475287 0.950574 Ho\n0.784884 0.475287 0.524713 Ho\n0.284884 0.524713 0.049426 Ho\n0.784884 0.049426 0.524713 Ho\n0.284884 0.524713 0.475287 Ho\n0.284884 0.950574 0.475287 Ho\n0.628429 0.666667 0.333333 Co\n0.128429 0.333333 0.666667 Co\n0.754962 0.099007 0.198014 Co\n0.754962 0.099007 0.900993 Co\n0.254962 0.900993 0.801986 Co\n0.754962 0.801986 0.900993 Co\n0.254962 0.900993 0.099007 Co\n0.254962 0.198014 0.099007 Co\n0.941304 0.839603 0.679206 Co\n0.941304 0.839603 0.160397 Co\n0.441304 0.160397 0.320794 Co\n0.941304 0.320794 0.160397 Co\n0.441304 0.160397 0.839603 Co\n0.441304 0.679206 0.839603 Co\n0.996572 0.000000 0.000000 Co\n0.496572 0.000000 0.000000 Co\n0.978686 0.666667 0.333333 Sn\n0.478686 0.333333 0.666667 Sn\n0.572654 0.829053 0.658106 Sn\n0.572654 0.829053 0.170947 Sn\n0.072654 0.170947 0.341894 Sn\n0.572654 0.341894 0.170947 Sn\n0.072654 0.170947 0.829053 Sn\n0.072654 0.658106 0.829053 Sn\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Co",
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],
"chemical_system": "Co-Ho-Sn",
"density": 9.408912784571525,
"density_atomic": 0.0589777954708069,
"volume": 508.6660116831518,
"volume_molar": 10.210861073945814,
"formula_full": "Ho6 Co16 Sn8",
"formula_reduced": "Ho3(Co2Sn)4",
"formula_anonymous": "A3B4C8",
"energy": -182.28551924,
"energy_per_atom": -6.076183974666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -182.28551924,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:40.663000Z",
"spacegroup": 186
},
{
"id": "mp-22879",
"created_at": "2022-09-04T14:39:07.876516Z",
"structure_string": "Pu1 Bi1\n1.0\n0.000000 3.219557 3.219557\n3.219557 0.000000 3.219557\n3.219557 3.219557 0.000000\nPu Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 2,
"nelements": 2,
"elements": [
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],
"chemical_system": "Bi-Pu",
"density": 11.269642972498827,
"density_atomic": 0.029964818044571583,
"volume": 66.74494058415681,
"volume_molar": 20.097371360781448,
"formula_full": "Pu1 Bi1",
"formula_reduced": "PuBi",
"formula_anonymous": "AB",
"energy": -18.86830418,
"energy_per_atom": -9.43415209,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.86830418,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.0378355,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.518000Z",
"spacegroup": 225
},
{
"id": "mp-1225811",
"created_at": "2022-09-04T14:39:07.881412Z",
"structure_string": "Cu2 S1\n1.0\n-3.061523 0.130361 -2.736761\n3.061523 -2.736761 0.130361\n-3.061523 -2.736761 0.130361\nCu S\n2 1\ndirect\n0.613399 0.290688 0.095913 Cu\n0.613399 0.709312 0.677289 Cu\n0.941602 0.000000 0.058398 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "Cu-S",
"density": 5.7759055067043645,
"density_atomic": 0.0655641586418188,
"volume": 45.75670705071032,
"volume_molar": 9.1851110191154,
"formula_full": "Cu2 S1",
"formula_reduced": "Cu2S",
"formula_anonymous": "AB2",
"energy": -13.08300487,
"energy_per_atom": -4.361001623333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.58000487,
"band_gap": 0.1604999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.020000Z",
"spacegroup": 44
}
]
}