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{
"id": "mp-648072",
"created_at": "2022-09-04T14:48:15.102862Z",
"structure_string": "Na8 P8 O24\n1.0\n-6.322438 6.322438 3.742881\n6.322438 -6.322438 3.742881\n6.322438 6.322438 -3.742881\nNa P O\n8 8 24\ndirect\n0.813408 0.627928 0.977550 Na\n0.436592 0.122072 0.522450 Na\n0.164142 0.186592 0.814519 Na\n0.877928 0.400378 0.314519 Na\n0.650378 0.835858 0.022450 Na\n0.372072 0.349622 0.185481 Na\n0.085858 0.563408 0.685481 Na\n0.599622 0.914142 0.477550 Na\n0.454286 0.114273 0.939225 P\n0.885727 0.824952 0.340012 P\n0.364273 0.925048 0.159988 P\n0.074952 0.234940 0.439225 P\n0.795714 0.635727 0.560775 P\n0.765060 0.204286 0.840012 P\n0.484940 0.545714 0.659988 P\n0.175048 0.515060 0.060775 P\n0.478227 0.009757 0.324755 O\n0.990243 0.314998 0.468470 O\n0.685002 0.153472 0.675245 O\n0.936060 0.840337 0.682436 O\n0.746376 0.063940 0.904278 O\n0.010201 0.430881 0.898272 O\n0.313940 0.909663 0.817564 O\n0.888070 0.989799 0.420679 O\n0.092098 0.496376 0.182436 O\n0.157902 0.253624 0.317564 O\n0.846528 0.521773 0.531530 O\n0.239799 0.319119 0.601728 O\n0.532609 0.111930 0.101728 O\n0.717391 0.638070 0.398272 O\n0.090337 0.907902 0.404278 O\n0.564998 0.596528 0.824755 O\n0.569119 0.467391 0.579321 O\n0.680881 0.282609 0.920679 O\n0.259757 0.435002 0.031530 O\n0.771773 0.740243 0.175245 O\n0.503624 0.686060 0.595722 O\n0.361930 0.760201 0.079321 O\n0.159663 0.842098 0.095722 O\n0.403472 0.228227 0.968470 O\n",
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},
{
"id": "mp-582735",
"created_at": "2022-09-04T14:48:15.106851Z",
"structure_string": "Yb16 Cl34\n1.0\n3.283821 27.214966 0.000000\n-3.283821 27.214966 0.000000\n0.000000 0.745136 6.839635\nYb Cl\n16 34\ndirect\n0.991099 0.439607 0.362504 Yb\n0.252940 0.808165 0.428852 Yb\n0.684757 0.131516 0.038601 Yb\n0.623352 0.070316 0.687352 Yb\n0.747060 0.191835 0.571148 Yb\n0.808165 0.252940 0.928852 Yb\n0.560393 0.008901 0.137496 Yb\n0.008901 0.560393 0.637496 Yb\n0.929684 0.376648 0.812648 Yb\n0.315243 0.868484 0.961399 Yb\n0.376648 0.929684 0.312648 Yb\n0.191835 0.747060 0.071148 Yb\n0.070316 0.623352 0.187352 Yb\n0.439607 0.991099 0.862504 Yb\n0.868484 0.315243 0.461399 Yb\n0.131516 0.684757 0.538601 Yb\n0.673446 0.486368 0.817532 Cl\n0.579162 0.369325 0.923098 Cl\n0.933729 0.822651 0.860168 Cl\n0.996129 0.882413 0.804199 Cl\n0.882413 0.996129 0.304199 Cl\n0.765739 0.867152 0.426646 Cl\n0.226105 0.263642 0.610946 Cl\n0.867152 0.765739 0.926646 Cl\n0.420838 0.630675 0.076902 Cl\n0.719484 0.555764 0.491184 Cl\n0.242632 0.365374 0.307361 Cl\n0.326554 0.513632 0.182468 Cl\n0.757368 0.634626 0.692639 Cl\n0.003871 0.117587 0.195801 Cl\n0.263642 0.226105 0.110946 Cl\n0.630675 0.420838 0.576902 Cl\n0.117587 0.003871 0.695801 Cl\n0.555764 0.719484 0.991184 Cl\n0.365374 0.242632 0.807361 Cl\n0.058302 0.941698 0.750000 Cl\n0.634626 0.757368 0.192639 Cl\n0.486368 0.673446 0.317532 Cl\n0.444236 0.280516 0.008816 Cl\n0.132848 0.234261 0.073354 Cl\n0.513632 0.326554 0.682468 Cl\n0.773895 0.736358 0.389054 Cl\n0.369325 0.579162 0.423098 Cl\n0.736358 0.773895 0.889054 Cl\n0.822651 0.933729 0.360168 Cl\n0.234261 0.132848 0.573354 Cl\n0.941698 0.058302 0.250000 Cl\n0.280516 0.444236 0.508816 Cl\n0.066271 0.177349 0.139832 Cl\n0.177349 0.066271 0.639832 Cl\n",
"nsites": 50,
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"elements": [
"Yb",
"Cl"
],
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"density": 5.3979810614048445,
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"volume": 1222.503732088265,
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"formula_full": "Yb16 Cl34",
"formula_reduced": "Yb8Cl17",
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"energy": -224.55413541,
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"spacegroup": 15
},
{
"id": "mp-1007881",
"created_at": "2022-09-04T14:48:11.164328Z",
"structure_string": "Fe2 B2\n1.0\n1.445942 -3.753606 0.000000\n1.445942 3.753606 0.000000\n0.000000 0.000000 2.958077\nFe B\n2 2\ndirect\n0.858486 0.141514 0.750000 Fe\n0.141514 0.858486 0.250000 Fe\n0.569795 0.430205 0.750000 B\n0.430205 0.569795 0.250000 B\n",
"nsites": 4,
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"elements": [
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"B"
],
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"density": 6.894127542086433,
"density_atomic": 0.1245721510147169,
"volume": 32.109905523967726,
"volume_molar": 4.83425927139088,
"formula_full": "Fe2 B2",
"formula_reduced": "FeB",
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"energy": -31.79276175,
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"updated_at": "2021-11-28T01:38:32.018000Z",
"spacegroup": 63
},
{
"id": "mp-2533",
"created_at": "2022-09-04T14:48:11.174374Z",
"structure_string": "Nb2 O4\n1.0\n5.004253 0.000000 0.000000\n0.000000 5.004253 0.000000\n0.000000 0.000000 2.933134\nNb O\n2 4\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.788390 0.211610 0.500000 O\n0.211610 0.788390 0.500000 O\n0.288390 0.288390 0.000000 O\n0.711610 0.711610 0.000000 O\n",
"nsites": 6,
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"elements": [
"Nb",
"O"
],
"chemical_system": "Nb-O",
"density": 5.647407446695678,
"density_atomic": 0.08168472096551925,
"volume": 73.4531492435742,
"volume_molar": 7.372420066834857,
"formula_full": "Nb2 O4",
"formula_reduced": "NbO2",
"formula_anonymous": "AB2",
"energy": -57.21489213999999,
"energy_per_atom": -9.535815356666665,
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"energy_uncorrected": -54.46689214,
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"updated_at": "2021-11-28T01:38:26.826000Z",
"spacegroup": 136
},
{
"id": "mp-567379",
"created_at": "2022-09-04T14:48:18.633598Z",
"structure_string": "Bi4\n1.0\n4.658632 0.000000 0.000000\n0.000000 4.656154 0.000000\n0.000000 0.059357 6.456472\nBi\n4\ndirect\n0.250000 0.173683 0.236153 Bi\n0.250000 0.302467 0.734197 Bi\n0.750000 0.697533 0.265803 Bi\n0.750000 0.826317 0.763847 Bi\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Bi"
],
"chemical_system": "Bi",
"density": 9.9113686866849,
"density_atomic": 0.02856136622195172,
"volume": 140.0493228830796,
"volume_molar": 21.08491839361486,
"formula_full": "Bi4",
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"formula_anonymous": "A",
"energy": -15.31059097,
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"updated_at": "2021-11-28T01:39:00.673000Z",
"spacegroup": 11
},
{
"id": "mp-555094",
"created_at": "2022-09-04T14:48:11.739831Z",
"structure_string": "Pr2 P2 H10 C2 O14\n1.0\n-6.761789 0.000000 0.000000\n-0.062893 -7.146207 0.000000\n0.791966 2.745476 7.304600\nPr P H C O\n2 2 10 2 14\ndirect\n0.132151 0.223290 0.935125 Pr\n0.867849 0.776710 0.064875 Pr\n0.675861 0.253565 0.018482 P\n0.324139 0.746435 0.981518 P\n0.550905 0.159353 0.435540 H\n0.449095 0.840647 0.564460 H\n0.713787 0.666788 0.636535 H\n0.286213 0.333212 0.363465 H\n0.831933 0.481500 0.670424 H\n0.628457 0.290750 0.197888 H\n0.168067 0.518500 0.329576 H\n0.466097 0.256496 0.623557 H\n0.371543 0.709250 0.802112 H\n0.533903 0.743504 0.376443 H\n0.065432 0.910642 0.501097 C\n0.934568 0.089358 0.498903 C\n0.818917 0.424775 0.025407 O\n0.826270 0.070772 0.352543 O\n0.173730 0.929228 0.647457 O\n0.432358 0.222148 0.491518 O\n0.793116 0.621640 0.728469 O\n0.206884 0.378360 0.271531 O\n0.197998 0.937482 0.036729 O\n0.481043 0.234622 0.896216 O\n0.802002 0.062518 0.963271 O\n0.945408 0.240961 0.645595 O\n0.518957 0.765378 0.103784 O\n0.181083 0.575225 0.974593 O\n0.567642 0.777852 0.508482 O\n0.054592 0.759039 0.354405 O\n",
"nsites": 30,
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"formula_full": "Pr2 P2 H10 C2 O14",
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"energy": -201.87895103,
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"spacegroup": 2
},
{
"id": "mp-1198923",
"created_at": "2022-09-04T14:48:15.117554Z",
"structure_string": "Cd32 As16 H16 O80\n1.0\n14.398571 0.000000 0.000000\n0.000000 10.857669 0.000000\n0.000000 4.217535 12.641284\nCd As H O\n32 16 16 80\ndirect\n0.019103 0.811180 0.690560 Cd\n0.519103 0.188820 0.809440 Cd\n0.980897 0.188820 0.309440 Cd\n0.480897 0.811180 0.190560 Cd\n0.504759 0.789787 0.698581 Cd\n0.004759 0.210213 0.801419 Cd\n0.495241 0.210213 0.301419 Cd\n0.995241 0.789787 0.198581 Cd\n0.748175 0.704995 0.801135 Cd\n0.248175 0.295005 0.698865 Cd\n0.251825 0.295005 0.198865 Cd\n0.751825 0.704995 0.301135 Cd\n0.233339 0.693700 0.814798 Cd\n0.733339 0.306300 0.685202 Cd\n0.766661 0.306300 0.185202 Cd\n0.266661 0.693700 0.314798 Cd\n0.428183 0.533607 0.598650 Cd\n0.928183 0.466393 0.901350 Cd\n0.571817 0.466393 0.401350 Cd\n0.071817 0.533607 0.098650 Cd\n0.923089 0.556019 0.582924 Cd\n0.423089 0.443981 0.917076 Cd\n0.076911 0.443981 0.417076 Cd\n0.576911 0.556019 0.082924 Cd\n0.824712 0.965283 0.890074 Cd\n0.324712 0.034717 0.609926 Cd\n0.175288 0.034717 0.109926 Cd\n0.675288 0.965283 0.390074 Cd\n0.324289 0.951515 0.925937 Cd\n0.824289 0.048485 0.574063 Cd\n0.675711 0.048485 0.074063 Cd\n0.175711 0.951515 0.425937 Cd\n0.675052 0.621539 0.575970 As\n0.175052 0.378461 0.924030 As\n0.324948 0.378461 0.424030 As\n0.824948 0.621539 0.075970 As\n0.173353 0.617120 0.575888 As\n0.673353 0.382880 0.924112 As\n0.826647 0.382880 0.424112 As\n0.326647 0.617120 0.075888 As\n0.078440 0.885160 0.925753 As\n0.578440 0.114840 0.574247 As\n0.921560 0.114840 0.074247 As\n0.421560 0.885160 0.425753 As\n0.574273 0.879060 0.924209 As\n0.074273 0.120940 0.575791 As\n0.425727 0.120940 0.075791 As\n0.925727 0.879060 0.424209 As\n0.533247 0.540918 0.760642 H\n0.033247 0.459082 0.739358 H\n0.466753 0.459082 0.239358 H\n0.966753 0.540918 0.260642 H\n0.336374 0.783155 0.643245 H\n0.836374 0.216845 0.856755 H\n0.663626 0.216845 0.356755 H\n0.163626 0.783155 0.143245 H\n0.715300 0.955056 0.728946 H\n0.215300 0.044944 0.771054 H\n0.284700 0.044944 0.271054 H\n0.784700 0.955056 0.228946 H\n0.916256 0.720214 0.862270 H\n0.416256 0.279786 0.637730 H\n0.083744 0.279786 0.137730 H\n0.583744 0.720214 0.362270 H\n0.081383 0.530557 0.550073 O\n0.581383 0.469443 0.949927 O\n0.918617 0.469443 0.449927 O\n0.418617 0.530557 0.050073 O\n0.588271 0.519520 0.559040 O\n0.088271 0.480480 0.940960 O\n0.411729 0.480480 0.440960 O\n0.911729 0.519520 0.059040 O\n0.661697 0.987432 0.926997 O\n0.161697 0.012568 0.573003 O\n0.338303 0.012568 0.073003 O\n0.838303 0.987432 0.426997 O\n0.166641 0.974131 0.957456 O\n0.666641 0.025869 0.542544 O\n0.833359 0.025869 0.042544 O\n0.333359 0.974131 0.457456 O\n0.454755 0.757468 0.534147 O\n0.954755 0.242532 0.965853 O\n0.545245 0.242532 0.465853 O\n0.045245 0.757468 0.034147 O\n0.944310 0.770570 0.549468 O\n0.444310 0.229430 0.950532 O\n0.055690 0.229430 0.450532 O\n0.555690 0.770570 0.049468 O\n0.798011 0.742234 0.960176 O\n0.298011 0.257766 0.539824 O\n0.201989 0.257766 0.039824 O\n0.701989 0.742234 0.460176 O\n0.295008 0.738463 0.961447 O\n0.795008 0.261537 0.538553 O\n0.704992 0.261537 0.038553 O\n0.204992 0.738463 0.461447 O\n0.647396 0.689260 0.673134 O\n0.147396 0.310740 0.826866 O\n0.352604 0.310740 0.326866 O\n0.852604 0.689260 0.173134 O\n0.140435 0.681396 0.673819 O\n0.640435 0.318604 0.826181 O\n0.859565 0.318604 0.326181 O\n0.359565 0.681396 0.173819 O\n0.116294 0.831886 0.822574 O\n0.616294 0.168114 0.677426 O\n0.883706 0.168114 0.177426 O\n0.383706 0.831886 0.322574 O\n0.598733 0.795163 0.837681 O\n0.098733 0.204837 0.662319 O\n0.401267 0.204837 0.162319 O\n0.901267 0.795163 0.337681 O\n0.770440 0.520312 0.619853 O\n0.270440 0.479688 0.880147 O\n0.229560 0.479688 0.380147 O\n0.729560 0.520312 0.119853 O\n0.266642 0.515327 0.619575 O\n0.766642 0.484673 0.880425 O\n0.733358 0.484673 0.380425 O\n0.233358 0.515327 0.119575 O\n0.476927 0.975844 0.882485 O\n0.976927 0.024156 0.617515 O\n0.523073 0.024156 0.117515 O\n0.023073 0.975844 0.382485 O\n0.985843 0.987508 0.876983 O\n0.485843 0.012492 0.623017 O\n0.014157 0.012492 0.123017 O\n0.514157 0.987508 0.376983 O\n0.468213 0.567886 0.755259 O\n0.968213 0.432114 0.744741 O\n0.531787 0.432114 0.244741 O\n0.031787 0.567886 0.255259 O\n0.341676 0.813729 0.704553 O\n0.841676 0.186271 0.795447 O\n0.658324 0.186271 0.295447 O\n0.158324 0.813729 0.204553 O\n0.779795 0.925455 0.736711 O\n0.279795 0.074545 0.763289 O\n0.220205 0.074545 0.263289 O\n0.720205 0.925455 0.236711 O\n0.913983 0.686603 0.802307 O\n0.413983 0.313397 0.697693 O\n0.086017 0.313397 0.197693 O\n0.586017 0.686603 0.302307 O\n",
"nsites": 144,
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"elements": [
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"As",
"H",
"O"
],
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"density": 5.118705556397131,
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"volume": 1976.274097440928,
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"formula_full": "Cd32 As16 H16 O80",
"formula_reduced": "Cd2AsHO5",
"formula_anonymous": "ABC2D5",
"energy": -783.98212747,
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"spacegroup": 14
},
{
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{
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{
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{
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{
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}