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{
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{
"id": "mp-759013",
"created_at": "2022-09-04T14:39:11.859641Z",
"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n5.208198 0.000000 0.000000\n-2.492084 6.933405 0.000000\n-1.209491 -3.289736 9.867195\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.575619 0.647651 0.792404 Li\n0.424381 0.352349 0.207596 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.498755 0.046423 0.823475 P\n0.997221 0.445902 0.675277 P\n0.002779 0.554098 0.324723 P\n0.501245 0.953577 0.176525 P\n0.323232 0.314835 0.968091 H\n0.164322 0.175573 0.513222 H\n0.835678 0.824427 0.486778 H\n0.676768 0.685165 0.031909 H\n0.822878 0.696395 0.978354 O\n0.637917 0.282081 0.903934 O\n0.116707 0.482189 0.828395 O\n0.247084 0.950542 0.878782 O\n0.711256 0.945325 0.837043 O\n0.775802 0.539509 0.666250 O\n0.256714 0.555194 0.626350 O\n0.399656 0.020464 0.672468 O\n0.877425 0.215225 0.594092 O\n0.344186 0.203546 0.484699 O\n0.655814 0.796454 0.515301 O\n0.122575 0.784775 0.405908 O\n0.600344 0.979536 0.327532 O\n0.743286 0.444806 0.373650 O\n0.224198 0.460491 0.333750 O\n0.288744 0.054675 0.162957 O\n0.752916 0.049458 0.121218 O\n0.883293 0.517811 0.171605 O\n0.362083 0.717919 0.096066 O\n0.177122 0.303605 0.021646 O\n",
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"volume_molar": 6.311022842925953,
"formula_full": "Li2 V2 Cr2 P4 H4 O20",
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"updated_at": "2021-11-28T01:34:43.084000Z",
"spacegroup": 2
},
{
"id": "mp-557030",
"created_at": "2022-09-04T14:39:11.899228Z",
"structure_string": "Na1 W2 Br6 O2\n1.0\n1.937122 9.006063 0.000000\n-1.937122 9.006063 0.000000\n0.000000 6.929523 8.888499\nNa W Br O\n1 2 6 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000673 0.000673 0.174139 W\n0.999327 0.999327 0.825861 W\n0.874447 0.874447 0.462435 Br\n0.128506 0.128506 0.870429 Br\n0.130606 0.130606 0.201622 Br\n0.125553 0.125553 0.537565 Br\n0.869394 0.869394 0.798378 Br\n0.871494 0.871494 0.129571 Br\n0.501252 0.501252 0.828554 O\n0.498748 0.498748 0.171446 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Na",
"W",
"Br",
"O"
],
"chemical_system": "Br-Na-O-W",
"density": 4.830029967017315,
"density_atomic": 0.03546845797281141,
"volume": 310.13471204279944,
"volume_molar": 16.978862640761868,
"formula_full": "Na1 W2 Br6 O2",
"formula_reduced": "NaW2(Br3O)2",
"formula_anonymous": "AB2C2D6",
"energy": -61.472016360000005,
"energy_per_atom": -5.588365123636364,
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"updated_at": "2021-11-28T01:34:32.720000Z",
"spacegroup": 12
},
{
"id": "mp-1224912",
"created_at": "2022-09-04T14:39:11.900811Z",
"structure_string": "Fe4 Si4 W4\n1.0\n2.409757 -4.140393 0.000000\n2.409757 4.140393 0.000000\n0.000000 0.000000 7.549379\nFe Si W\n4 4 4\ndirect\n0.998173 0.001827 0.258522 Fe\n0.998173 0.001827 0.741478 Fe\n0.830092 0.653683 0.000000 Fe\n0.346317 0.169908 0.000000 Fe\n0.835354 0.164646 0.000000 Si\n0.167351 0.338206 0.500000 Si\n0.661794 0.832649 0.500000 Si\n0.167276 0.832724 0.500000 Si\n0.332036 0.667964 0.189075 W\n0.665640 0.334360 0.319600 W\n0.665640 0.334360 0.680400 W\n0.332036 0.667964 0.810925 W\n",
"nsites": 12,
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"elements": [
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"Si",
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],
"chemical_system": "Fe-Si-W",
"density": 11.80635337104333,
"density_atomic": 0.07965723097274785,
"volume": 150.6454574614251,
"volume_molar": 7.560067914060785,
"formula_full": "Fe4 Si4 W4",
"formula_reduced": "FeSiW",
"formula_anonymous": "ABC",
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"spacegroup": 38
},
{
"id": "mp-1179922",
"created_at": "2022-09-04T14:39:11.907926Z",
"structure_string": "Pt4 N8 O16\n1.0\n4.929741 0.000000 0.000000\n0.000000 8.729685 0.000000\n0.000000 4.144204 15.603594\nPt N O\n4 8 16\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.766832 0.879347 0.562087 N\n0.266832 0.620653 0.437913 N\n0.233168 0.120653 0.437913 N\n0.733168 0.379347 0.562087 N\n0.234089 0.554854 0.064993 N\n0.734089 0.945146 0.935007 N\n0.765911 0.445146 0.935007 N\n0.265911 0.054854 0.064993 N\n0.441545 0.699357 0.398196 O\n0.941545 0.800643 0.601804 O\n0.558455 0.300643 0.601804 O\n0.058455 0.199357 0.398196 O\n0.560723 0.907169 0.893669 O\n0.060723 0.592831 0.106331 O\n0.439277 0.092831 0.106331 O\n0.939277 0.407169 0.893669 O\n0.890050 0.877972 0.260270 O\n0.390050 0.622028 0.739730 O\n0.109950 0.122028 0.739730 O\n0.609950 0.377972 0.260270 O\n0.254967 0.711223 0.771591 O\n0.754967 0.788777 0.228409 O\n0.745033 0.288777 0.228409 O\n0.245033 0.211223 0.771591 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pt",
"N",
"O"
],
"chemical_system": "N-O-Pt",
"density": 2.8397976819574264,
"density_atomic": 0.04169756688066846,
"volume": 671.5020106600313,
"volume_molar": 14.442427245777601,
"formula_full": "Pt4 N8 O16",
"formula_reduced": "Pt(NO2)2",
"formula_anonymous": "AB2C4",
"energy": -167.11632269999998,
"energy_per_atom": -5.968440096428571,
"energy_above_hull": null,
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"total_magnetization": 16.033602,
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"updated_at": "2021-11-28T01:34:33.440000Z",
"spacegroup": 14
},
{
"id": "mp-532802",
"created_at": "2022-09-04T14:39:11.920731Z",
"structure_string": "Na8 Sr4 Nd8 Ti20 O60\n1.0\n5.565160 0.012280 0.000000\n0.012258 5.494740 0.000000\n0.000000 0.000000 38.711929\nNa Sr Nd Ti O\n8 4 8 20 60\ndirect\n0.520433 0.995654 0.650000 Na\n0.522584 0.996028 0.451211 Na\n0.522584 0.996028 0.848789 Na\n0.974200 0.503716 0.150000 Na\n0.978342 0.496852 0.550609 Na\n0.978342 0.496852 0.749391 Na\n0.976281 0.500800 0.351239 Na\n0.976281 0.500800 0.948761 Na\n0.008190 0.493488 0.049251 Sr\n0.008190 0.493488 0.250749 Sr\n0.502656 0.998267 0.049169 Sr\n0.502656 0.998267 0.250831 Sr\n0.055247 0.486965 0.451125 Nd\n0.054520 0.487649 0.650000 Nd\n0.055247 0.486965 0.848875 Nd\n0.453969 0.991951 0.351626 Nd\n0.462587 0.995724 0.150000 Nd\n0.444712 0.987711 0.550618 Nd\n0.444712 0.987711 0.749382 Nd\n0.453969 0.991951 0.948374 Nd\n0.981188 0.000902 0.997762 Ti\n0.984684 0.000567 0.199590 Ti\n0.989944 0.982798 0.400971 Ti\n0.981188 0.000902 0.302238 Ti\n0.984854 0.982369 0.501562 Ti\n0.984854 0.982369 0.798438 Ti\n0.984576 0.982609 0.599701 Ti\n0.984576 0.982609 0.700299 Ti\n0.989944 0.982798 0.899029 Ti\n0.491188 0.494813 0.100174 Ti\n0.490133 0.493129 0.302058 Ti\n0.513717 0.482235 0.500388 Ti\n0.515118 0.484519 0.897814 Ti\n0.490133 0.493129 0.997942 Ti\n0.513354 0.482303 0.699091 Ti\n0.491188 0.494813 0.199826 Ti\n0.513354 0.482303 0.600909 Ti\n0.515118 0.484519 0.402186 Ti\n0.513717 0.482235 0.799612 Ti\n0.984684 0.000567 0.100410 Ti\n0.998855 0.951523 0.049104 O\n0.998855 0.951523 0.250896 O\n0.985196 0.925939 0.451191 O\n0.984019 0.926099 0.650000 O\n0.985196 0.925939 0.848809 O\n0.244890 0.740654 0.194192 O\n0.244890 0.740654 0.105808 O\n0.241322 0.739212 0.307793 O\n0.214552 0.726957 0.507930 O\n0.214071 0.726915 0.593271 O\n0.214071 0.726915 0.706730 O\n0.218332 0.727213 0.394555 O\n0.214552 0.726957 0.792070 O\n0.241322 0.739212 0.992207 O\n0.218332 0.727213 0.905445 O\n0.276081 0.230697 0.095156 O\n0.274879 0.231049 0.296759 O\n0.274879 0.231049 0.003241 O\n0.289059 0.227214 0.493885 O\n0.288535 0.227144 0.692739 O\n0.276081 0.230697 0.204845 O\n0.290926 0.226482 0.408393 O\n0.290926 0.226482 0.891607 O\n0.288535 0.227144 0.607261 O\n0.289059 0.227214 0.806115 O\n0.515177 0.430019 0.351987 O\n0.510801 0.434014 0.150000 O\n0.518415 0.425861 0.550598 O\n0.518415 0.425861 0.749402 O\n0.515177 0.430019 0.948013 O\n0.503191 0.544287 0.049088 O\n0.503191 0.544287 0.250912 O\n0.485412 0.572262 0.650000 O\n0.486845 0.572357 0.451214 O\n0.486845 0.572357 0.848786 O\n0.728388 0.777950 0.106899 O\n0.728388 0.777950 0.193101 O\n0.725322 0.779745 0.308608 O\n0.710356 0.798124 0.393404 O\n0.706902 0.798292 0.508883 O\n0.706546 0.798164 0.592341 O\n0.706546 0.798164 0.707659 O\n0.706902 0.798292 0.791117 O\n0.725322 0.779745 0.991392 O\n0.710356 0.798124 0.906596 O\n0.770497 0.266955 0.094765 O\n0.769247 0.268061 0.004128 O\n0.770497 0.266955 0.205235 O\n0.769247 0.268061 0.295872 O\n0.798010 0.298708 0.409063 O\n0.795579 0.298151 0.691698 O\n0.796124 0.298003 0.492848 O\n0.795579 0.298151 0.608302 O\n0.798010 0.298708 0.890937 O\n0.796124 0.298003 0.807152 O\n0.023007 0.057723 0.150000 O\n0.019339 0.066877 0.351751 O\n0.015137 0.072720 0.550597 O\n0.015137 0.072720 0.749403 O\n0.019339 0.066877 0.948249 O\n",
"nsites": 100,
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],
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"density_atomic": 0.08447584079246961,
"volume": 1183.770401832026,
"volume_molar": 7.128831987354222,
"formula_full": "Na8 Sr4 Nd8 Ti20 O60",
"formula_reduced": "Na2SrNd2Ti5O15",
"formula_anonymous": "AB2C2D5E15",
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"spacegroup": 6
},
{
"id": "mp-1029337",
"created_at": "2022-09-04T14:39:11.931861Z",
"structure_string": "Zr2 Se1 N2\n1.0\n1.838498 -3.184372 0.000000\n1.838498 3.184372 0.000000\n0.000000 0.000000 6.706933\nZr Se N\n2 1 2\ndirect\n0.666667 0.333333 0.695655 Zr\n0.333333 0.666667 0.304345 Zr\n0.000000 0.000000 0.000000 Se\n0.666667 0.333333 0.368203 N\n0.333333 0.666667 0.631797 N\n",
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],
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"formula_full": "Zr2 Se1 N2",
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"energy": -46.23601157,
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"updated_at": "2021-11-28T01:34:39.828000Z",
"spacegroup": 164
},
{
"id": "mp-1275559",
"created_at": "2022-09-04T14:39:11.875109Z",
"structure_string": "Li6 V8 O16\n1.0\n1.705520 4.847693 2.945014\n-1.678216 -4.848155 8.820143\n3.647153 -4.937127 0.008704\nLi V O\n6 8 16\ndirect\n0.501511 0.999295 0.502656 Li\n0.006138 0.495495 0.503848 Li\n0.285166 0.071699 0.069976 Li\n0.789997 0.569657 0.071470 Li\n0.217504 0.425583 0.933735 Li\n0.713166 0.930409 0.934401 Li\n0.247575 0.751298 0.497444 V\n0.746867 0.747152 0.499760 V\n0.505839 0.499378 0.500814 V\n0.746367 0.251298 0.995733 V\n0.249087 0.750880 0.998046 V\n0.746371 0.249484 0.497219 V\n0.251003 0.249922 0.498805 V\n0.996888 0.005815 0.499816 V\n0.101047 0.122638 0.705391 O\n0.614608 0.639176 0.703475 O\n0.397740 0.369961 0.295453 O\n0.887639 0.871006 0.305203 O\n0.646623 0.123856 0.261087 O\n0.150493 0.628963 0.265455 O\n0.885889 0.362509 0.271468 O\n0.387315 0.863445 0.265374 O\n0.109835 0.122638 0.261284 O\n0.625396 0.634349 0.260421 O\n0.614608 0.135008 0.729401 O\n0.109835 0.637419 0.730593 O\n0.385989 0.369941 0.743086 O\n0.879263 0.873704 0.729822 O\n0.855002 0.372452 0.739408 O\n0.345241 0.875570 0.729356 O\n",
"nsites": 30,
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"elements": [
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],
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"volume": 306.6850144065109,
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"formula_full": "Li6 V8 O16",
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},
{
"id": "mp-1341349",
"created_at": "2022-09-04T14:39:11.877975Z",
"structure_string": "Cu9 Se8\n1.0\n-3.869760 0.000000 0.000000\n1.933182 3.395040 0.000000\n-0.098821 -2.130132 -26.182743\nCu Se\n9 8\ndirect\n0.272295 0.640642 0.031993 Cu\n0.725286 0.281643 0.153195 Cu\n0.370123 0.630299 0.218543 Cu\n0.751228 0.252548 0.343339 Cu\n0.125132 0.878393 0.465453 Cu\n0.499912 0.503891 0.590111 Cu\n0.874238 0.128936 0.714753 Cu\n0.248286 0.752210 0.838282 Cu\n0.596797 0.361918 0.957886 Cu\n0.938398 0.002120 0.995695 Se\n0.382863 0.633172 0.121956 Se\n0.712512 0.278520 0.250455 Se\n0.466469 0.528743 0.498195 Se\n0.091616 0.903296 0.373624 Se\n0.841222 0.154409 0.622713 Se\n0.215343 0.779573 0.746470 Se\n0.587905 0.402061 0.868210 Se\n",
"nsites": 17,
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"elements": [
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],
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"density": 5.8101191944405,
"density_atomic": 0.04942024019458648,
"volume": 343.9886154552156,
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"formula_full": "Cu9 Se8",
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"formula_anonymous": "A8B9",
"energy": -69.97437687,
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},
{
"id": "mp-978089",
"created_at": "2022-09-04T14:39:11.882238Z",
"structure_string": "Pr2 Ir1 Au1\n1.0\n0.000000 3.658200 3.658200\n3.658200 0.000000 3.658200\n3.658200 3.658200 0.000000\nPr Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
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],
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