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{
"id": "mp-760126",
"created_at": "2022-09-04T14:39:11.062771Z",
"structure_string": "Na8 V8 P12 O48\n1.0\n9.055145 0.000000 0.000000\n0.000000 8.613643 0.000000\n0.000000 8.584395 12.364222\nNa V P O\n8 8 12 48\ndirect\n0.800084 0.968809 0.836229 Na\n0.708940 0.599756 0.176341 Na\n0.208940 0.400244 0.323659 Na\n0.300084 0.031191 0.663771 Na\n0.699916 0.968809 0.336229 Na\n0.791060 0.599756 0.676341 Na\n0.291060 0.400244 0.823659 Na\n0.199916 0.031191 0.163771 Na\n0.533985 0.355387 0.394035 V\n0.964588 0.145663 0.608182 V\n0.033985 0.644613 0.105965 V\n0.464588 0.854337 0.891818 V\n0.535412 0.145663 0.108182 V\n0.966015 0.355387 0.894035 V\n0.035412 0.854337 0.391818 V\n0.466015 0.644613 0.605965 V\n0.248562 0.468885 0.503039 P\n0.388714 0.748099 0.145466 P\n0.115000 0.036371 0.852129 P\n0.888714 0.251901 0.354534 P\n0.615000 0.963629 0.647871 P\n0.748562 0.531115 0.996961 P\n0.251438 0.468885 0.003039 P\n0.385000 0.036371 0.352129 P\n0.111286 0.748099 0.645466 P\n0.885000 0.963629 0.147871 P\n0.611286 0.251901 0.854534 P\n0.751438 0.531115 0.496961 P\n0.672769 0.516665 0.411735 O\n0.857228 0.358285 0.571302 O\n0.893635 0.801237 0.132324 O\n0.575484 0.078946 0.849193 O\n0.352946 0.459547 0.426705 O\n0.440254 0.801411 0.034003 O\n0.220676 0.713947 0.163138 O\n0.016124 0.085182 0.754758 O\n0.151909 0.288589 0.561305 O\n0.048558 0.854278 0.951457 O\n0.278087 0.012068 0.829808 O\n0.478367 0.575154 0.233164 O\n0.978367 0.424846 0.266836 O\n0.778087 0.987932 0.670192 O\n0.548558 0.145722 0.548543 O\n0.651909 0.711411 0.938695 O\n0.516124 0.914818 0.745242 O\n0.720676 0.286053 0.336862 O\n0.940254 0.198589 0.465997 O\n0.852946 0.540453 0.073295 O\n0.075484 0.921054 0.650807 O\n0.393635 0.198763 0.367676 O\n0.357228 0.641715 0.928698 O\n0.172769 0.483335 0.088265 O\n0.827231 0.516665 0.911735 O\n0.642772 0.358285 0.071302 O\n0.606365 0.801237 0.632324 O\n0.924516 0.078946 0.349193 O\n0.147054 0.459547 0.926705 O\n0.059746 0.801411 0.534003 O\n0.279324 0.713947 0.663138 O\n0.483876 0.085182 0.254758 O\n0.348091 0.288589 0.061305 O\n0.451442 0.854278 0.451457 O\n0.221913 0.012068 0.329808 O\n0.021633 0.575154 0.733164 O\n0.521633 0.424846 0.766836 O\n0.721913 0.987932 0.170192 O\n0.951442 0.145722 0.048543 O\n0.848091 0.711411 0.438695 O\n0.983876 0.914818 0.245242 O\n0.779324 0.286053 0.836862 O\n0.559746 0.198589 0.965997 O\n0.647054 0.540453 0.573295 O\n0.424516 0.921054 0.150807 O\n0.106365 0.198763 0.867676 O\n0.142772 0.641715 0.428698 O\n0.327231 0.483335 0.588265 O\n",
"nsites": 76,
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"elements": [
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"P",
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],
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"density": 2.98073805832207,
"density_atomic": 0.07880695021982767,
"volume": 964.3819458563256,
"volume_molar": 7.641636610986175,
"formula_full": "Na8 V8 P12 O48",
"formula_reduced": "Na2V2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -586.60473084,
"energy_per_atom": -7.718483300526316,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:34.783000Z",
"spacegroup": 14
},
{
"id": "mp-570300",
"created_at": "2022-09-04T14:39:11.072595Z",
"structure_string": "Mn4 Tl4 Cl12\n1.0\n3.866394 0.000000 0.000000\n0.000000 9.184793 0.000000\n0.000000 0.000000 14.808792\nMn Tl Cl\n4 4 12\ndirect\n0.750000 0.337676 0.446216 Mn\n0.250000 0.662324 0.553784 Mn\n0.250000 0.162324 0.946216 Mn\n0.750000 0.837676 0.053784 Mn\n0.750000 0.058604 0.676806 Tl\n0.250000 0.941396 0.323194 Tl\n0.250000 0.441396 0.176806 Tl\n0.750000 0.558604 0.823194 Tl\n0.250000 0.774920 0.702792 Cl\n0.750000 0.317581 0.005390 Cl\n0.750000 0.983021 0.902592 Cl\n0.750000 0.483021 0.597408 Cl\n0.750000 0.817581 0.494610 Cl\n0.250000 0.516979 0.402592 Cl\n0.750000 0.725080 0.202792 Cl\n0.250000 0.016979 0.097408 Cl\n0.250000 0.682419 0.994610 Cl\n0.250000 0.274920 0.797208 Cl\n0.250000 0.182419 0.505390 Cl\n0.750000 0.225080 0.297208 Cl\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cl-Mn-Tl",
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"volume": 525.890244242322,
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"formula_full": "Mn4 Tl4 Cl12",
"formula_reduced": "MnTlCl3",
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"energy": -97.11922368,
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"updated_at": "2021-11-28T01:34:43.202000Z",
"spacegroup": 62
},
{
"id": "mp-1212614",
"created_at": "2022-09-04T14:39:11.082583Z",
"structure_string": "H48 Pb4 N12 Cl20\n1.0\n8.390710 0.000000 0.000000\n0.000000 8.720087 0.000000\n0.000000 0.000000 15.994250\nH Pb N Cl\n48 4 12 20\ndirect\n0.495922 0.252256 0.750000 H\n0.504078 0.747744 0.250000 H\n0.004078 0.752256 0.250000 H\n0.995922 0.247744 0.750000 H\n0.214802 0.147295 0.550958 H\n0.785198 0.852705 0.449042 H\n0.285198 0.647295 0.449042 H\n0.785198 0.852705 0.050958 H\n0.714802 0.352705 0.550958 H\n0.214802 0.147295 0.949042 H\n0.714802 0.352705 0.949042 H\n0.285198 0.647295 0.050958 H\n0.319390 0.466905 0.084002 H\n0.680610 0.533095 0.915998 H\n0.180610 0.966905 0.915998 H\n0.680610 0.533095 0.584002 H\n0.819390 0.033095 0.084002 H\n0.319390 0.466905 0.415998 H\n0.819390 0.033095 0.415998 H\n0.180610 0.966905 0.584002 H\n0.016791 0.056137 0.750000 H\n0.983209 0.943863 0.250000 H\n0.483209 0.556137 0.250000 H\n0.516791 0.443863 0.750000 H\n0.232694 0.495164 0.511269 H\n0.767306 0.504836 0.488731 H\n0.267306 0.995164 0.488731 H\n0.767306 0.504836 0.011269 H\n0.732694 0.004836 0.511269 H\n0.232694 0.495164 0.988731 H\n0.732694 0.004836 0.988731 H\n0.267306 0.995164 0.011269 H\n0.369705 0.035730 0.577032 H\n0.630295 0.964270 0.422968 H\n0.130295 0.535730 0.422968 H\n0.630295 0.964270 0.077032 H\n0.869705 0.464270 0.577032 H\n0.369705 0.035730 0.922968 H\n0.869705 0.464270 0.922968 H\n0.130295 0.535730 0.077032 H\n0.363300 0.361750 0.697354 H\n0.636700 0.638250 0.302646 H\n0.136700 0.861750 0.302646 H\n0.636700 0.638250 0.197354 H\n0.863300 0.138250 0.697354 H\n0.363300 0.361750 0.802646 H\n0.863300 0.138250 0.802646 H\n0.136700 0.861750 0.197354 H\n0.082393 0.656827 0.750000 Pb\n0.917607 0.343173 0.250000 Pb\n0.417607 0.156827 0.250000 Pb\n0.582393 0.843173 0.750000 Pb\n0.257929 0.036221 0.549751 N\n0.742071 0.963779 0.450249 N\n0.242071 0.536221 0.450249 N\n0.742071 0.963779 0.049751 N\n0.757929 0.463779 0.549751 N\n0.257929 0.036221 0.950249 N\n0.757929 0.463779 0.950249 N\n0.242071 0.536221 0.049751 N\n0.435155 0.354923 0.750000 N\n0.564845 0.645077 0.250000 N\n0.064845 0.854923 0.250000 N\n0.935155 0.145077 0.750000 N\n0.041545 0.171399 0.119832 Cl\n0.958455 0.828601 0.880168 Cl\n0.458455 0.671399 0.880168 Cl\n0.958455 0.828601 0.619832 Cl\n0.541545 0.328601 0.119832 Cl\n0.041545 0.171399 0.380168 Cl\n0.541545 0.328601 0.380168 Cl\n0.458455 0.671399 0.619832 Cl\n0.281679 0.975894 0.750000 Cl\n0.718321 0.024106 0.250000 Cl\n0.218321 0.475894 0.250000 Cl\n0.781679 0.524106 0.750000 Cl\n0.129289 0.375309 0.619789 Cl\n0.870711 0.624691 0.380211 Cl\n0.370711 0.875309 0.380211 Cl\n0.870711 0.624691 0.119789 Cl\n0.629289 0.124691 0.619789 Cl\n0.129289 0.375309 0.880211 Cl\n0.629289 0.124691 0.880211 Cl\n0.370711 0.875309 0.119789 Cl\n",
"nsites": 84,
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"elements": [
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],
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"density": 2.4892864730236175,
"density_atomic": 0.07177874767027796,
"volume": 1170.2628246714673,
"volume_molar": 8.38986601948426,
"formula_full": "H48 Pb4 N12 Cl20",
"formula_reduced": "H12PbN3Cl5",
"formula_anonymous": "AB3C5D12",
"energy": -388.66750569,
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"spacegroup": 62
},
{
"id": "mp-1187196",
"created_at": "2022-09-04T14:39:11.222664Z",
"structure_string": "Ta3 Ir1\n1.0\n0.000000 3.244549 3.244549\n3.244549 0.000000 3.244549\n3.244549 3.244549 0.000000\nTa Ir\n3 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ir\n",
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"density": 17.86813635820587,
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"formula_full": "Ta3 Ir1",
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"spacegroup": 225
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{
"id": "mp-1194350",
"created_at": "2022-09-04T14:39:11.037623Z",
"structure_string": "As16 Se12\n1.0\n8.563204 0.000000 0.000000\n0.000000 9.930421 0.000000\n0.000000 0.000000 11.010706\nAs Se\n16 12\ndirect\n0.250000 0.009820 0.926211 As\n0.250000 0.509820 0.573789 As\n0.750000 0.990180 0.073789 As\n0.750000 0.490180 0.426211 As\n0.250000 0.160188 0.442299 As\n0.250000 0.660188 0.057701 As\n0.750000 0.839812 0.557701 As\n0.750000 0.339812 0.942299 As\n0.102439 0.354608 0.712467 As\n0.397561 0.854608 0.787533 As\n0.602439 0.645392 0.287533 As\n0.897561 0.145392 0.212467 As\n0.897561 0.645392 0.287533 As\n0.602439 0.145392 0.212467 As\n0.397561 0.354608 0.712467 As\n0.102439 0.854608 0.787533 As\n0.038056 0.167849 0.586289 Se\n0.461944 0.667849 0.913711 Se\n0.538056 0.832151 0.413711 Se\n0.961944 0.332151 0.086289 Se\n0.961944 0.832151 0.413711 Se\n0.538056 0.332151 0.086289 Se\n0.461944 0.167849 0.586289 Se\n0.038056 0.667849 0.913711 Se\n0.250000 0.394296 0.384797 Se\n0.250000 0.894296 0.115203 Se\n0.750000 0.605704 0.615203 Se\n0.750000 0.105704 0.884797 Se\n",
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{
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{
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"structure_string": "Mn2 V2 As2\n1.0\n3.666664 0.000000 0.000000\n0.000000 3.666664 0.000000\n0.000000 0.000000 6.476643\nMn V As\n2 2 2\ndirect\n0.500000 0.000000 0.338950 Mn\n0.000000 0.500000 0.661050 Mn\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.721866 As\n0.000000 0.500000 0.278134 As\n",
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{
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{
"id": "mp-1047076",
"created_at": "2022-09-04T14:39:11.059866Z",
"structure_string": "Zn4 Cr2 Ir2 O12\n1.0\n5.233134 0.000000 0.009266\n0.000000 5.224923 0.000000\n0.028320 0.000000 7.643729\nZn Cr Ir O\n4 2 2 12\ndirect\n0.990569 0.967483 0.249162 Zn\n0.509431 0.467483 0.250838 Zn\n0.490569 0.532517 0.749162 Zn\n0.009431 0.032517 0.750838 Zn\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.117423 0.415051 0.747392 O\n0.176619 0.173892 0.062653 O\n0.171671 0.176736 0.433501 O\n0.328329 0.676736 0.066499 O\n0.323381 0.673892 0.437347 O\n0.382577 0.915051 0.752608 O\n0.617423 0.084949 0.247392 O\n0.676619 0.326108 0.562653 O\n0.671671 0.323264 0.933501 O\n0.823381 0.826108 0.937347 O\n0.828329 0.823264 0.566499 O\n0.882577 0.584949 0.252608 O\n",
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{
"id": "mp-754470",
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"structure_string": "Li12 Cr4 O16\n1.0\n-4.971242 -1.564987 2.455234\n6.511935 -7.024226 2.536591\n-1.538205 2.517947 4.948172\nLi Cr O\n12 4 16\ndirect\n0.000115 0.000155 0.500131 Li\n0.749813 0.749811 0.249799 Li\n0.500147 0.500152 0.000155 Li\n0.249762 0.249811 0.749747 Li\n0.000470 0.999911 0.999636 Li\n0.749269 0.750027 0.750606 Li\n0.500096 0.499888 0.499822 Li\n0.249466 0.250086 0.250464 Li\n0.499637 0.999911 0.500472 Li\n0.250607 0.750027 0.249268 Li\n0.999825 0.499887 0.000091 Li\n0.750467 0.250086 0.749464 Li\n0.500518 0.000580 0.000559 Cr\n0.249759 0.749749 0.749731 Cr\n0.000306 0.500380 0.500342 Cr\n0.749827 0.249748 0.249792 Cr\n0.148255 0.874995 0.101731 O\n0.896687 0.624930 0.853435 O\n0.648245 0.374999 0.601752 O\n0.396543 0.125051 0.353310 O\n0.853310 0.125054 0.896549 O\n0.601734 0.874997 0.648252 O\n0.353443 0.624934 0.396688 O\n0.101721 0.374988 0.148237 O\n0.138207 0.860797 0.638212 O\n0.888696 0.611415 0.388686 O\n0.638135 0.360900 0.138140 O\n0.388618 0.111443 0.888608 O\n0.861269 0.138556 0.361276 O\n0.611821 0.889134 0.111817 O\n0.361378 0.638547 0.861381 O\n0.111850 0.389052 0.611845 O\n",
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{
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{
"id": "mp-1034985",
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"structure_string": "Rb1 Mg14 Co1 O16\n1.0\n8.746702 0.000000 0.000000\n0.000000 8.746702 0.000000\n0.000000 0.000000 4.311036\nRb Mg Co O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.247783 0.500000 Mg\n0.000000 0.752217 0.500000 Mg\n0.500000 0.236267 0.500000 Mg\n0.500000 0.763733 0.500000 Mg\n0.247783 0.000000 0.500000 Mg\n0.236267 0.500000 0.500000 Mg\n0.752217 0.000000 0.500000 Mg\n0.763733 0.500000 0.500000 Mg\n0.247317 0.247317 0.000000 Mg\n0.247317 0.752683 0.000000 Mg\n0.752683 0.247317 0.000000 Mg\n0.752683 0.752683 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.240886 0.000000 0.000000 O\n0.220681 0.500000 0.000000 O\n0.759114 0.000000 0.000000 O\n0.779319 0.500000 0.000000 O\n0.250345 0.250345 0.500000 O\n0.250345 0.749655 0.500000 O\n0.749655 0.250345 0.500000 O\n0.749655 0.749655 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 0.240886 0.000000 O\n0.000000 0.759114 0.000000 O\n0.500000 0.220681 0.000000 O\n0.500000 0.779319 0.000000 O\n",
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],
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]
}