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{
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{
"id": "mp-1101425",
"created_at": "2022-09-04T14:40:39.063839Z",
"structure_string": "Ni6 O2 F10\n1.0\n3.358807 3.294287 0.000000\n-3.358807 3.294287 0.000000\n0.000000 0.000158 9.270111\nNi O F\n6 2 10\ndirect\n0.015709 0.015709 0.833072 Ni\n0.984291 0.984291 0.166928 Ni\n0.000000 0.000000 0.500000 Ni\n0.498281 0.498281 0.670269 Ni\n0.500000 0.500000 0.000000 Ni\n0.501719 0.501719 0.329731 Ni\n0.689730 0.689730 0.165878 O\n0.310270 0.310270 0.834122 O\n0.201233 0.807668 0.666686 F\n0.196580 0.803420 0.000000 F\n0.192332 0.798767 0.333314 F\n0.708111 0.708111 0.833455 F\n0.694963 0.694963 0.501721 F\n0.291889 0.291889 0.166545 F\n0.305037 0.305037 0.498279 F\n0.803420 0.196580 0.000000 F\n0.807668 0.201233 0.666686 F\n0.798767 0.192332 0.333314 F\n",
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{
"id": "mp-1216860",
"created_at": "2022-09-04T14:40:39.070219Z",
"structure_string": "Tl1 Bi1 Pb1 S3\n1.0\n-2.077167 2.983207 6.661424\n2.077167 -2.983207 6.661424\n2.077167 2.983207 -6.661424\nTl Bi Pb S\n1 1 1 3\ndirect\n0.004926 0.004926 0.000000 Tl\n0.337527 0.337527 0.000000 Bi\n0.669007 0.669007 0.000000 Pb\n0.480642 0.980642 0.500000 S\n0.191348 0.691348 0.500000 S\n0.816550 0.316550 0.500000 S\n",
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"chemical_system": "Bi-Pb-S-Tl",
"density": 7.208421911000095,
"density_atomic": 0.03633869927537319,
"volume": 165.1132296875087,
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"formula_full": "Tl1 Bi1 Pb1 S3",
"formula_reduced": "TlBiPbS3",
"formula_anonymous": "ABCD3",
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"total_magnetization": 9.2e-06,
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"updated_at": "2021-11-28T01:35:03.979000Z",
"spacegroup": 44
},
{
"id": "mp-770403",
"created_at": "2022-09-04T14:40:39.074965Z",
"structure_string": "Li8 V4 P6 O24\n1.0\n7.100218 -4.543612 0.000000\n7.100218 4.543612 0.000000\n4.192643 0.000000 7.312950\nLi V P O\n8 4 6 24\ndirect\n0.343833 0.750000 0.156167 Li\n0.843833 0.656167 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.156167 0.343833 Li\n0.250000 0.843833 0.656167 Li\n0.156167 0.343833 0.750000 Li\n0.000000 0.000000 0.000000 Li\n0.656167 0.250000 0.843833 Li\n0.143996 0.143996 0.143996 V\n0.643996 0.643996 0.643996 V\n0.356004 0.356004 0.356004 V\n0.856004 0.856004 0.856004 V\n0.053411 0.750000 0.446589 P\n0.750000 0.446589 0.053411 P\n0.553411 0.946589 0.250000 P\n0.446589 0.053411 0.750000 P\n0.250000 0.553411 0.946589 P\n0.946589 0.250000 0.553411 P\n0.811578 0.606009 0.025034 O\n0.311578 0.525034 0.106009 O\n0.242358 0.599254 0.427803 O\n0.072197 0.900746 0.257642 O\n0.025034 0.811578 0.606009 O\n0.893991 0.688422 0.474966 O\n0.900746 0.257642 0.072197 O\n0.742358 0.927803 0.099254 O\n0.572197 0.757642 0.400746 O\n0.525034 0.106009 0.311578 O\n0.393991 0.974966 0.188422 O\n0.599254 0.427803 0.242358 O\n0.400746 0.572197 0.757642 O\n0.606009 0.025034 0.811578 O\n0.474966 0.893991 0.688422 O\n0.427803 0.242358 0.599254 O\n0.257642 0.072197 0.900746 O\n0.099254 0.742358 0.927803 O\n0.106009 0.311578 0.525034 O\n0.974966 0.188422 0.393991 O\n0.927803 0.099254 0.742358 O\n0.757642 0.400746 0.572197 O\n0.688422 0.474966 0.893991 O\n0.188422 0.393991 0.974966 O\n",
"nsites": 42,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.9179114328833093,
"density_atomic": 0.0890130679034094,
"volume": 471.8408317930957,
"volume_molar": 6.765456917555966,
"formula_full": "Li8 V4 P6 O24",
"formula_reduced": "Li4V2(PO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -313.3754518,
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"energy_uncorrected": -290.0874518,
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"updated_at": "2021-11-28T01:35:03.717000Z",
"spacegroup": 167
},
{
"id": "mp-1192827",
"created_at": "2022-09-04T14:40:39.076130Z",
"structure_string": "Eu16 In6\n1.0\n9.927176 0.000000 0.000000\n-4.911311 8.688030 0.000000\n-1.955896 -2.941541 9.435367\nEu In\n16 6\ndirect\n0.959074 0.060619 0.670083 Eu\n0.040926 0.939381 0.329917 Eu\n0.922682 0.770959 0.892727 Eu\n0.077318 0.229041 0.107273 Eu\n0.534872 0.701143 0.647842 Eu\n0.465128 0.298857 0.352158 Eu\n0.702579 0.499949 0.113520 Eu\n0.297421 0.500051 0.886480 Eu\n0.878793 0.399274 0.645304 Eu\n0.121207 0.600726 0.354696 Eu\n0.667482 0.120660 0.886816 Eu\n0.332518 0.879340 0.113184 Eu\n0.536782 0.705852 0.293473 Eu\n0.463218 0.294148 0.706527 Eu\n0.769873 0.155007 0.295673 Eu\n0.230127 0.844993 0.704327 Eu\n0.828133 0.663086 0.499452 In\n0.171867 0.336914 0.500548 In\n0.674284 0.837705 0.025646 In\n0.325716 0.162295 0.974354 In\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n",
"nsites": 22,
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"elements": [
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"In"
],
"chemical_system": "Eu-In",
"density": 6.3671351986123,
"density_atomic": 0.02703440714575826,
"volume": 813.7777862627121,
"volume_molar": 22.275838073796574,
"formula_full": "Eu16 In6",
"formula_reduced": "Eu8In3",
"formula_anonymous": "A3B8",
"energy": -187.19591034,
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"updated_at": "2021-11-28T01:35:02.941000Z",
"spacegroup": 2
},
{
"id": "mp-647579",
"created_at": "2022-09-04T14:40:39.022641Z",
"structure_string": "Zn16 Br32\n1.0\n-5.915651 5.915651 11.166955\n5.915651 -5.915651 11.166955\n5.915651 5.915651 -11.166955\nZn Br\n16 32\ndirect\n0.952667 0.936986 0.765732 Zn\n0.436935 0.921254 0.734268 Zn\n0.671254 0.436986 0.984319 Zn\n0.936935 0.202667 0.515681 Zn\n0.297333 0.563065 0.484319 Zn\n0.313065 0.328746 0.765732 Zn\n0.078746 0.813014 0.515681 Zn\n0.563014 0.547333 0.234268 Zn\n0.171254 0.186935 0.234268 Zn\n0.186986 0.702667 0.265732 Zn\n0.797333 0.313014 0.734268 Zn\n0.063014 0.828746 0.015681 Zn\n0.813065 0.047333 0.984319 Zn\n0.578746 0.063065 0.265732 Zn\n0.686986 0.421254 0.484319 Zn\n0.452667 0.686935 0.015681 Zn\n0.849947 0.375000 0.974947 Br\n0.259694 0.515114 0.773275 Br\n0.736419 0.491839 0.726725 Br\n0.626993 0.626993 0.000000 Br\n0.741839 0.486419 0.226725 Br\n0.490306 0.734886 0.726725 Br\n0.513581 0.740306 0.255420 Br\n0.126993 0.126993 0.000000 Br\n0.013581 0.758161 0.773275 Br\n0.265114 0.991839 0.755420 Br\n0.123007 0.623007 0.500000 Br\n0.125000 0.650053 0.025053 Br\n0.759694 0.986419 0.744580 Br\n0.349947 0.375000 0.474947 Br\n0.623007 0.123007 0.500000 Br\n0.625000 0.099947 0.974947 Br\n0.625000 0.599947 0.474947 Br\n0.900053 0.875000 0.525053 Br\n0.484886 0.258161 0.744580 Br\n0.241839 0.015114 0.255420 Br\n0.376993 0.876993 0.500000 Br\n0.765114 0.009694 0.273275 Br\n0.990306 0.263581 0.755420 Br\n0.508161 0.234886 0.244580 Br\n0.876993 0.376993 0.500000 Br\n0.236419 0.509694 0.244580 Br\n0.400053 0.875000 0.025053 Br\n0.873007 0.873007 0.000000 Br\n0.008161 0.763581 0.273275 Br\n0.125000 0.150053 0.525053 Br\n0.373007 0.373007 0.000000 Br\n0.984886 0.240306 0.226725 Br\n",
"nsites": 48,
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"elements": [
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"Br"
],
"chemical_system": "Br-Zn",
"density": 3.8279865490108747,
"density_atomic": 0.030707282976191814,
"volume": 1563.1470891519675,
"volume_molar": 19.61144124886962,
"formula_full": "Zn16 Br32",
"formula_reduced": "ZnBr2",
"formula_anonymous": "AB2",
"energy": -133.38583517,
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"band_gap": 3.1833,
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"updated_at": "2021-11-28T01:35:05.276000Z",
"spacegroup": 142
},
{
"id": "mp-1020643",
"created_at": "2022-09-04T14:40:39.027094Z",
"structure_string": "Rb12 Zn4 B20 O40\n1.0\n9.543070 0.000000 0.000000\n0.000000 10.655676 0.000000\n0.000000 7.491801 11.419139\nRb Zn B O\n12 4 20 40\ndirect\n0.567609 0.302883 0.205190 Rb\n0.932391 0.302883 0.705190 Rb\n0.432391 0.697117 0.794810 Rb\n0.067609 0.697117 0.294810 Rb\n0.667908 0.553226 0.391623 Rb\n0.832092 0.553226 0.891623 Rb\n0.332092 0.446774 0.608377 Rb\n0.167908 0.446774 0.108377 Rb\n0.407743 0.001686 0.157686 Rb\n0.092257 0.001686 0.657686 Rb\n0.592257 0.998314 0.842314 Rb\n0.907743 0.998314 0.342314 Rb\n0.305036 0.321359 0.432185 Zn\n0.194964 0.321359 0.932185 Zn\n0.694964 0.678641 0.567815 Zn\n0.805036 0.678641 0.067815 Zn\n0.883191 0.380965 0.269939 B\n0.616809 0.380965 0.769939 B\n0.116809 0.619035 0.730061 B\n0.383191 0.619035 0.230061 B\n0.307084 0.079853 0.392690 B\n0.192916 0.079853 0.892690 B\n0.692916 0.920147 0.607310 B\n0.807084 0.920147 0.107310 B\n0.002537 0.327817 0.448894 B\n0.497463 0.327817 0.948894 B\n0.997463 0.672183 0.551106 B\n0.502537 0.672183 0.051106 B\n0.541364 0.136899 0.560603 B\n0.958636 0.136899 0.060603 B\n0.458636 0.863101 0.439397 B\n0.041364 0.863101 0.939397 B\n0.781458 0.184298 0.468653 B\n0.718542 0.184298 0.968653 B\n0.218542 0.815702 0.531347 B\n0.281458 0.815702 0.031347 B\n0.416318 0.183842 0.575082 O\n0.083682 0.183842 0.075082 O\n0.583682 0.816158 0.424918 O\n0.916318 0.816158 0.924918 O\n0.298597 0.230553 0.339506 O\n0.201403 0.230553 0.839506 O\n0.701403 0.769447 0.660494 O\n0.798597 0.769447 0.160494 O\n0.609304 0.238222 0.015728 O\n0.890696 0.238222 0.515728 O\n0.390696 0.761778 0.984272 O\n0.109304 0.761778 0.484272 O\n0.806053 0.251122 0.341348 O\n0.693947 0.251122 0.841348 O\n0.193947 0.748878 0.658652 O\n0.306053 0.748878 0.158652 O\n0.423838 0.018926 0.367185 O\n0.076162 0.018926 0.867185 O\n0.576162 0.981074 0.632815 O\n0.923838 0.981074 0.132815 O\n0.121208 0.334158 0.499718 O\n0.378792 0.334158 0.999718 O\n0.878792 0.665842 0.500282 O\n0.621208 0.665842 0.000282 O\n0.293527 0.980639 0.969454 O\n0.206473 0.980639 0.469454 O\n0.706473 0.019361 0.030546 O\n0.793527 0.019361 0.530546 O\n0.486703 0.583221 0.174683 O\n0.013297 0.583221 0.674683 O\n0.513297 0.416779 0.825317 O\n0.986703 0.416779 0.325317 O\n0.366597 0.533893 0.347130 O\n0.133403 0.533893 0.847130 O\n0.633403 0.466107 0.652870 O\n0.866597 0.466107 0.152870 O\n0.641960 0.232478 0.481575 O\n0.858040 0.232478 0.981575 O\n0.358040 0.767522 0.518425 O\n0.141960 0.767522 0.018425 O\n",
"nsites": 76,
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"elements": [
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"Zn",
"B",
"O"
],
"chemical_system": "B-O-Rb-Zn",
"density": 3.0652019102901966,
"density_atomic": 0.06545022089506407,
"volume": 1161.1878303948022,
"volume_molar": 9.201100741363822,
"formula_full": "Rb12 Zn4 B20 O40",
"formula_reduced": "Rb3Zn(BO2)5",
"formula_anonymous": "AB3C5D10",
"energy": -548.7998925100001,
"energy_per_atom": -7.221051217236843,
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"updated_at": "2021-11-28T01:35:07.011000Z",
"spacegroup": 14
},
{
"id": "mp-19322",
"created_at": "2022-09-04T14:40:39.031680Z",
"structure_string": "Ba1 Mo1 O3\n1.0\n4.149133 0.000000 0.000000\n0.000000 4.149133 0.000000\n0.000000 0.000000 4.149133\nBa Mo O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.53872436230311,
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"volume": 71.42858863537633,
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"formula_full": "Ba1 Mo1 O3",
"formula_reduced": "BaMoO3",
"formula_anonymous": "ABC3",
"energy": -40.1924633,
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"spacegroup": 221
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{
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{
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}