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{
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{
"id": "mp-1191883",
"created_at": "2022-09-04T14:48:14.449377Z",
"structure_string": "Li12 Tl12\n1.0\n6.349505 5.345645 0.000000\n-6.349505 5.345645 0.000000\n0.000000 0.000000 8.132987\nLi Tl\n12 12\ndirect\n0.096086 0.596086 0.750000 Li\n0.403914 0.903914 0.250000 Li\n0.903914 0.403914 0.250000 Li\n0.596086 0.096086 0.750000 Li\n0.656629 0.343371 0.500000 Li\n0.156629 0.843371 0.000000 Li\n0.343371 0.656629 0.500000 Li\n0.843371 0.156629 0.000000 Li\n0.318982 0.318982 0.393136 Li\n0.681018 0.681018 0.606864 Li\n0.181018 0.181018 0.893136 Li\n0.818982 0.818982 0.106864 Li\n0.004521 0.287967 0.589290 Tl\n0.712033 0.995479 0.410710 Tl\n0.212033 0.495479 0.089290 Tl\n0.504521 0.787967 0.910710 Tl\n0.995479 0.712033 0.410710 Tl\n0.287967 0.004521 0.589290 Tl\n0.787967 0.504521 0.910710 Tl\n0.495479 0.212033 0.089290 Tl\n0.919703 0.919703 0.759794 Tl\n0.080297 0.080297 0.240206 Tl\n0.580297 0.580297 0.259794 Tl\n0.419703 0.419703 0.740206 Tl\n",
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{
"id": "mp-1222224",
"created_at": "2022-09-04T14:48:14.454160Z",
"structure_string": "Mg1 Ti1 Nb2 Pb4 O12\n1.0\n5.779010 0.000000 0.000000\n0.000000 5.876676 0.000000\n0.000000 0.000000 8.038076\nMg Ti Nb Pb O\n1 1 2 4 12\ndirect\n0.000000 0.491636 0.000000 Mg\n0.500000 0.015222 0.500000 Ti\n0.500000 0.986587 0.000000 Nb\n0.000000 0.513832 0.500000 Nb\n0.000000 0.041622 0.757968 Pb\n0.500000 0.532640 0.768031 Pb\n0.000000 0.041622 0.242032 Pb\n0.500000 0.532640 0.231969 Pb\n0.000000 0.444468 0.740572 O\n0.500000 0.963080 0.745479 O\n0.000000 0.444468 0.259428 O\n0.500000 0.963080 0.254521 O\n0.731567 0.718595 0.000000 O\n0.248286 0.210097 0.000000 O\n0.745604 0.717380 0.500000 O\n0.251818 0.209433 0.500000 O\n0.268433 0.718595 0.000000 O\n0.751714 0.210097 0.000000 O\n0.254396 0.717380 0.500000 O\n0.748182 0.209433 0.500000 O\n",
"nsites": 20,
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"elements": [
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"density": 7.7786960642558665,
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"volume": 272.9840680662411,
"volume_molar": 8.219742415661624,
"formula_full": "Mg1 Ti1 Nb2 Pb4 O12",
"formula_reduced": "MgTiNb2(PbO3)4",
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"energy": -154.24926417,
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"updated_at": "2021-11-28T01:38:48.316000Z",
"spacegroup": 25
},
{
"id": "mp-1521516",
"created_at": "2022-09-04T14:48:14.467846Z",
"structure_string": "Ba4 Sr4 Eu4 Se4 O24\n1.0\n8.413014 0.000000 0.000000\n0.000000 8.428796 0.000000\n0.000000 0.000000 8.455418\nBa Sr Eu Se O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.250892 0.251146 0.250305 Sr\n0.749108 0.748854 0.250305 Sr\n0.749108 0.251146 0.749695 Sr\n0.250892 0.748854 0.749695 Sr\n-0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n-0.000000 0.500000 0.000000 Eu\n0.751581 0.745539 0.748995 Se\n0.248419 0.254461 0.748995 Se\n0.248419 0.745539 0.251005 Se\n0.751581 0.254461 0.251005 Se\n0.967839 0.225710 0.278443 O\n0.032161 0.774290 0.278443 O\n0.032161 0.225710 0.721557 O\n0.967839 0.774290 0.721557 O\n0.274564 0.963893 0.221186 O\n0.274564 0.036107 0.778814 O\n0.725436 0.036107 0.221186 O\n0.725436 0.963893 0.778814 O\n0.213543 0.288468 0.966057 O\n0.786457 0.288468 0.033943 O\n0.213543 0.711532 0.033943 O\n0.786457 0.711532 0.966057 O\n0.535281 0.292310 0.213301 O\n0.464719 0.707690 0.213301 O\n0.464719 0.292310 0.786699 O\n0.535281 0.707690 0.786699 O\n0.214678 0.531339 0.291905 O\n0.214678 0.468661 0.708095 O\n0.785322 0.468661 0.291905 O\n0.785322 0.531339 0.708095 O\n0.291415 0.218461 0.534727 O\n0.708585 0.218461 0.465273 O\n0.291415 0.781539 0.465273 O\n0.708585 0.781539 0.534727 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ba-Eu-O-Se-Sr",
"density": 6.113523589364307,
"density_atomic": 0.06671258278248597,
"volume": 599.5870393808406,
"volume_molar": 9.026993872557714,
"formula_full": "Ba4 Sr4 Eu4 Se4 O24",
"formula_reduced": "BaSrEuSeO6",
"formula_anonymous": "ABCDE6",
"energy": -286.72674623,
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"updated_at": "2021-11-28T01:38:39.105000Z",
"spacegroup": 16
},
{
"id": "mp-4092",
"created_at": "2022-09-04T14:48:14.469174Z",
"structure_string": "Sr4 Se4 O16\n1.0\n7.480980 0.000000 0.000000\n0.000000 6.974880 0.000000\n0.000000 5.247592 7.042330\nSr Se O\n4 4 16\ndirect\n0.655891 0.815487 0.281600 Sr\n0.155891 0.184513 0.218400 Sr\n0.344109 0.184513 0.718400 Sr\n0.844109 0.815487 0.781600 Sr\n0.663751 0.306588 0.306119 Se\n0.163751 0.693412 0.193881 Se\n0.336249 0.693412 0.693881 Se\n0.836249 0.306588 0.806119 Se\n0.714214 0.586787 0.124183 O\n0.214214 0.413213 0.375817 O\n0.285786 0.413213 0.875817 O\n0.785786 0.586787 0.624183 O\n0.606328 0.331426 0.478021 O\n0.106328 0.668574 0.021979 O\n0.393672 0.668574 0.521979 O\n0.893672 0.331426 0.978021 O\n0.994853 0.187011 0.752260 O\n0.494853 0.812989 0.747740 O\n0.005147 0.812989 0.247740 O\n0.505147 0.187011 0.252260 O\n0.662922 0.114835 0.886509 O\n0.162922 0.885165 0.613491 O\n0.337078 0.885165 0.113491 O\n0.837078 0.114835 0.386509 O\n",
"nsites": 24,
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"elements": [
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"Se",
"O"
],
"chemical_system": "O-Se-Sr",
"density": 4.167874155078137,
"density_atomic": 0.06531300050096923,
"volume": 367.461298913129,
"volume_molar": 9.220431941280408,
"formula_full": "Sr4 Se4 O16",
"formula_reduced": "SrSeO4",
"formula_anonymous": "ABC4",
"energy": -151.5370633,
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"updated_at": "2021-11-28T01:38:40.257000Z",
"spacegroup": 14
},
{
"id": "mp-29237",
"created_at": "2022-09-04T14:48:14.475416Z",
"structure_string": "Tl16 Sn8 Se24\n1.0\n8.281911 0.000000 0.000000\n0.000000 8.477780 0.000000\n0.000000 0.000000 21.658612\nTl Sn Se\n16 8 24\ndirect\n0.675642 0.986612 0.666804 Tl\n0.824358 0.486612 0.166804 Tl\n0.175642 0.513388 0.666804 Tl\n0.675642 0.986612 0.833196 Tl\n0.324358 0.013388 0.333196 Tl\n0.175642 0.513388 0.833196 Tl\n0.824358 0.486612 0.333196 Tl\n0.324358 0.013388 0.166804 Tl\n0.265245 0.948170 0.494609 Tl\n0.765245 0.551830 0.005391 Tl\n0.234755 0.448170 0.505391 Tl\n0.734755 0.051830 0.994609 Tl\n0.734755 0.051830 0.505391 Tl\n0.234755 0.448170 0.994609 Tl\n0.765245 0.551830 0.494609 Tl\n0.265245 0.948170 0.005391 Tl\n0.176227 0.009504 0.666661 Sn\n0.676227 0.490496 0.666661 Sn\n0.323773 0.509504 0.166661 Sn\n0.823773 0.990496 0.333339 Sn\n0.823773 0.990496 0.166661 Sn\n0.323773 0.509504 0.333339 Sn\n0.676227 0.490496 0.833339 Sn\n0.176227 0.009504 0.833339 Sn\n0.013722 0.835543 0.907329 Se\n0.513722 0.664457 0.592671 Se\n0.486278 0.335543 0.092671 Se\n0.986278 0.164457 0.407329 Se\n0.986278 0.164457 0.092671 Se\n0.486278 0.335543 0.407329 Se\n0.513722 0.664457 0.907329 Se\n0.013722 0.835543 0.592671 Se\n0.127134 0.680864 0.393382 Se\n0.627134 0.819136 0.106618 Se\n0.372866 0.180864 0.606618 Se\n0.872866 0.319136 0.893382 Se\n0.872866 0.319136 0.606618 Se\n0.372866 0.180864 0.893382 Se\n0.627134 0.819136 0.393382 Se\n0.333585 0.840046 0.750000 Se\n0.009156 0.164806 0.750000 Se\n0.509156 0.335194 0.750000 Se\n0.490844 0.664806 0.250000 Se\n0.990844 0.835194 0.250000 Se\n0.666415 0.159954 0.250000 Se\n0.166415 0.340046 0.250000 Se\n0.833585 0.659954 0.750000 Se\n0.127134 0.680864 0.106618 Se\n",
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"density_atomic": 0.03156442734855298,
"volume": 1520.6992184574033,
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"formula_full": "Tl16 Sn8 Se24",
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{
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"created_at": "2022-09-04T14:48:14.477456Z",
"structure_string": "Ta5 Sb4\n1.0\n-5.211004 5.211004 1.699243\n5.211004 -5.211004 1.699243\n5.211004 5.211004 -1.699243\nTa Sb\n5 4\ndirect\n0.348645 0.953906 0.302551 Ta\n0.046094 0.348645 0.394740 Ta\n0.953906 0.651355 0.605260 Ta\n0.651355 0.046094 0.697449 Ta\n0.000000 0.000000 0.000000 Ta\n0.364989 0.677411 0.042400 Sb\n0.677411 0.635011 0.312422 Sb\n0.635011 0.322589 0.957600 Sb\n0.322589 0.364989 0.687578 Sb\n",
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"formula_full": "Ta5 Sb4",
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{
"id": "mp-1211720",
"created_at": "2022-09-04T14:48:14.478948Z",
"structure_string": "K2 Rb1 Er1 V2 O8\n1.0\n2.999639 -5.195528 0.000000\n2.999639 5.195528 0.000000\n0.000000 0.000000 7.823712\nK Rb Er V O\n2 1 1 2 8\ndirect\n0.333333 0.666667 0.702010 K\n0.666667 0.333333 0.297990 K\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Er\n0.333333 0.666667 0.253215 V\n0.666667 0.333333 0.746785 V\n0.333333 0.666667 0.038106 O\n0.666667 0.333333 0.961894 O\n0.173325 0.826675 0.330071 O\n0.826675 0.173325 0.669929 O\n0.173325 0.346651 0.330071 O\n0.826675 0.653349 0.669929 O\n0.653349 0.826675 0.330071 O\n0.346651 0.173325 0.669929 O\n",
"nsites": 14,
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"volume_molar": 10.489732146845096,
"formula_full": "K2 Rb1 Er1 V2 O8",
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"spacegroup": 164
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{
"id": "mp-1227342",
"created_at": "2022-09-04T14:48:14.488134Z",
"structure_string": "Be2 Co1\n1.0\n0.000000 1.919492 5.332543\n1.338494 0.000000 5.332543\n1.338494 1.919492 0.000000\nBe Co\n2 1\ndirect\n0.336058 0.336058 0.663942 Be\n0.663942 0.663942 0.336058 Be\n0.000000 0.000000 0.000000 Co\n",
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"volume": 27.401043173290077,
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"formula_full": "Be2 Co1",
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"spacegroup": 69
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{
"id": "mp-1200021",
"created_at": "2022-09-04T14:48:14.490657Z",
"structure_string": "Co6 P8 H16 N4 O24 F8\n1.0\n7.652787 0.000000 0.000000\n0.000000 9.771136 0.000000\n0.000000 1.496724 10.560874\nCo P H N O F\n6 8 16 4 24 8\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.963357 0.421320 0.637422 Co\n0.463357 0.078680 0.362578 Co\n0.036643 0.578680 0.362578 Co\n0.536643 0.921320 0.637422 Co\n0.922136 0.777639 0.760074 P\n0.422136 0.722361 0.239926 P\n0.077864 0.222361 0.239926 P\n0.577864 0.277639 0.760074 P\n0.694407 0.793754 0.406592 P\n0.194407 0.706246 0.593408 P\n0.305593 0.206246 0.593408 P\n0.805593 0.293754 0.406592 P\n0.798987 0.475547 0.974159 H\n0.298987 0.024453 0.025841 H\n0.201013 0.524453 0.025841 H\n0.701013 0.975547 0.974159 H\n0.914492 0.580013 0.146695 H\n0.414492 0.919987 0.853305 H\n0.085508 0.419987 0.853305 H\n0.585508 0.080013 0.146695 H\n0.639849 0.566756 0.025798 H\n0.139849 0.933244 0.974202 H\n0.360151 0.433244 0.974202 H\n0.860151 0.066756 0.025798 H\n0.697073 0.418443 0.107428 H\n0.197073 0.081557 0.892572 H\n0.302927 0.581557 0.892572 H\n0.802927 0.918443 0.107428 H\n0.744434 0.505454 0.053902 N\n0.244434 0.994546 0.946098 N\n0.255566 0.494546 0.946098 N\n0.755566 0.005454 0.053902 N\n0.606867 0.781023 0.260738 O\n0.106867 0.718977 0.739262 O\n0.393133 0.218977 0.739262 O\n0.893133 0.281023 0.260738 O\n0.693958 0.645089 0.470332 O\n0.193958 0.854911 0.529668 O\n0.306042 0.354911 0.529668 O\n0.806042 0.145089 0.470332 O\n0.631332 0.363681 0.382807 O\n0.131332 0.136319 0.617193 O\n0.368668 0.636319 0.617193 O\n0.868668 0.863681 0.382807 O\n0.642067 0.394858 0.667959 O\n0.142067 0.105142 0.332041 O\n0.357933 0.605142 0.332041 O\n0.857933 0.894858 0.667959 O\n0.055441 0.612695 0.542137 O\n0.555441 0.887305 0.457863 O\n0.944559 0.387305 0.457863 O\n0.444559 0.112695 0.542137 O\n0.981106 0.390149 0.807776 O\n0.481106 0.109851 0.192224 O\n0.018894 0.609851 0.192224 O\n0.518894 0.890149 0.807776 O\n0.791109 0.656190 0.774208 F\n0.291109 0.843810 0.225792 F\n0.208891 0.343810 0.225792 F\n0.708891 0.156190 0.774208 F\n0.933220 0.807428 0.898450 F\n0.433220 0.692572 0.101550 F\n0.066780 0.192572 0.101550 F\n0.566780 0.307428 0.898450 F\n",
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"elements": [
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],
"chemical_system": "Co-F-H-N-O-P",
"density": 2.543291534325218,
"density_atomic": 0.083575578330583,
"volume": 789.704376785012,
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"formula_full": "Co6 P8 H16 N4 O24 F8",
"formula_reduced": "Co3P4H8N2(O3F)4",
"formula_anonymous": "A2B3C4D4E8F12",
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"formation_energy": null,
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"energy_uncorrected": -390.25108893,
"band_gap": 2.4025,
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"updated_at": "2021-11-28T01:38:46.855000Z",
"spacegroup": 14
},
{
"id": "mp-568477",
"created_at": "2022-09-04T14:48:14.496378Z",
"structure_string": "Rb8 Sb4 Br24\n1.0\n-5.491433 5.491433 11.123478\n5.491433 -5.491433 11.123478\n5.491433 5.491433 -11.123478\nRb Sb Br\n8 4 24\ndirect\n0.376807 0.359136 0.481600 Rb\n0.104793 0.623193 0.982328 Rb\n0.877536 0.895207 0.518400 Rb\n0.109136 0.127536 0.482328 Rb\n0.373193 0.890864 0.018400 Rb\n0.645207 0.626807 0.517672 Rb\n0.640864 0.122464 0.017672 Rb\n0.872464 0.354793 0.981600 Rb\n0.250000 0.750000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.750000 0.250000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.007552 0.775656 0.283407 Br\n0.015983 0.253565 0.263190 Br\n0.275855 0.992448 0.768104 Br\n0.003565 0.240375 0.737582 Br\n0.129878 0.629878 0.500000 Br\n0.257751 0.525855 0.783407 Br\n0.492249 0.724145 0.716593 Br\n0.502793 0.265983 0.262418 Br\n0.474145 0.257552 0.731896 Br\n0.620122 0.620122 0.000000 Br\n0.525656 0.742249 0.268104 Br\n0.124165 0.124165 0.000000 Br\n0.875835 0.875835 0.000000 Br\n0.990375 0.752793 0.736810 Br\n0.746435 0.009625 0.762418 Br\n0.247207 0.984017 0.237582 Br\n0.742448 0.474344 0.216593 Br\n0.224344 0.507751 0.231896 Br\n0.370122 0.870122 0.500000 Br\n0.874165 0.374165 0.500000 Br\n0.379878 0.379878 0.000000 Br\n0.625835 0.125835 0.500000 Br\n0.759625 0.497207 0.763190 Br\n0.734017 0.996435 0.236810 Br\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"Br"
],
"chemical_system": "Br-Rb-Sb",
"density": 3.8222729401207194,
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"volume": 1341.7511307782968,
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"formula_full": "Rb8 Sb4 Br24",
"formula_reduced": "Rb2SbBr6",
"formula_anonymous": "AB2C6",
"energy": -117.25279949,
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"energy_uncorrected": -103.66879949,
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"updated_at": "2021-11-28T01:38:44.769000Z",
"spacegroup": 88
},
{
"id": "mp-769630",
"created_at": "2022-09-04T14:48:14.496622Z",
"structure_string": "Li2 Mn3 F8\n1.0\n5.418132 -3.163189 0.000000\n5.418132 3.163189 0.000000\n3.571413 0.000000 5.158190\nLi Mn F\n2 3 8\ndirect\n0.128792 0.128792 0.128792 Li\n0.871208 0.871208 0.871208 Li\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.578934 0.095194 0.095194 F\n0.095194 0.095194 0.578934 F\n0.095194 0.578934 0.095194 F\n0.403581 0.403581 0.403581 F\n0.596419 0.596419 0.596419 F\n0.904806 0.421066 0.904806 F\n0.904806 0.904806 0.421066 F\n0.421066 0.904806 0.904806 F\n",
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.10569917054264,
"density_atomic": 0.0735260606898292,
"volume": 176.80805795975792,
"volume_molar": 8.19048471181462,
"formula_full": "Li2 Mn3 F8",
"formula_reduced": "Li2Mn3F8",
"formula_anonymous": "A2B3C8",
"energy": -84.78406881000001,
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"updated_at": "2021-11-28T01:38:42.526000Z",
"spacegroup": 166
},
{
"id": "mp-753652",
"created_at": "2022-09-04T14:48:14.510817Z",
"structure_string": "Na3 Ni2 P2 C2 O14\n1.0\n8.861891 -0.004991 0.069698\n0.150884 5.169338 -0.001036\n0.053721 -0.002759 6.512701\nNa Ni P C O\n3 2 2 2 14\ndirect\n0.255864 0.244612 0.473784 Na\n0.744786 0.753030 0.512379 Na\n0.746491 0.753838 0.985732 Na\n0.342474 0.782948 0.759313 Ni\n0.653402 0.220714 0.250053 Ni\n0.422107 0.718925 0.251950 P\n0.573409 0.280147 0.751682 P\n0.070410 0.710902 0.749284 C\n0.927599 0.284282 0.247509 C\n0.065018 0.321473 0.250752 O\n0.127319 0.938761 0.751805 O\n0.172696 0.526217 0.752178 O\n0.323978 0.785028 0.066633 O\n0.321088 0.789510 0.441336 O\n0.425357 0.134848 0.745096 O\n0.465218 0.424694 0.259792 O\n0.538712 0.579375 0.751744 O\n0.572714 0.866264 0.251105 O\n0.677747 0.212076 0.563529 O\n0.673204 0.207903 0.937286 O\n0.826162 0.474023 0.246271 O\n0.868329 0.056919 0.246058 O\n0.931206 0.672497 0.744886 O\n",
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"elements": [
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"C",
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],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.762527229414547,
"density_atomic": 0.07709504692148393,
"volume": 298.33304367041814,
"volume_molar": 7.811319923228196,
"formula_full": "Na3 Ni2 P2 C2 O14",
"formula_reduced": "Na3Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
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"energy_uncorrected": -144.38341109,
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"updated_at": "2021-11-28T01:38:42.463000Z",
"spacegroup": 1
}
]
}