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{
"id": "mp-1105084",
"created_at": "2022-09-04T14:43:57.247241Z",
"structure_string": "Rb2 U1 H4 Cl4 O4\n1.0\n7.120178 0.040034 -1.336140\n-3.704697 6.126447 -0.218934\n0.107338 0.042315 7.542560\nRb U H Cl O\n2 1 4 4 4\ndirect\n0.072360 0.245970 0.252657 Rb\n0.927640 0.754030 0.747343 Rb\n0.500000 0.000000 0.500000 U\n0.631992 0.771882 0.066155 H\n0.368008 0.228118 0.933845 H\n0.773784 0.682375 0.156576 H\n0.226216 0.317625 0.843424 H\n0.691213 0.228255 0.831495 Cl\n0.308787 0.771745 0.168505 Cl\n0.334956 0.623366 0.638513 Cl\n0.665044 0.376634 0.361487 Cl\n0.775152 0.785543 0.074701 O\n0.224848 0.214457 0.925299 O\n0.256612 0.008979 0.514369 O\n0.743388 0.991021 0.485631 O\n",
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{
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{
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"structure_string": "Y3 Mg3 Ga3\n1.0\n3.649420 -6.320981 0.000000\n3.649420 6.320981 0.000000\n0.000000 0.000000 4.441734\nY Mg Ga\n3 3 3\ndirect\n0.000000 0.573938 0.500000 Y\n0.426062 0.426062 0.500000 Y\n0.573938 0.000000 0.500000 Y\n0.000000 0.243558 0.000000 Mg\n0.756442 0.756442 0.000000 Mg\n0.243558 0.000000 0.000000 Mg\n0.333333 0.666667 0.000000 Ga\n0.666667 0.333333 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n",
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"formula_full": "Y3 Mg3 Ga3",
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{
"id": "mp-1030635",
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{
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"created_at": "2022-09-04T14:40:09.589404Z",
"structure_string": "Na2 Co1 Au1 F6\n1.0\n5.954609 0.000000 0.000000\n2.977305 5.156842 0.000000\n2.977305 1.718947 4.861918\nNa Co Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Au\n0.224203 0.775797 0.224203 F\n0.775797 0.775797 0.224203 F\n0.775797 0.224203 0.775797 F\n0.775797 0.224203 0.224203 F\n0.224203 0.775797 0.775797 F\n0.224203 0.224203 0.775797 F\n",
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"volume": 149.29480801741227,
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{
"id": "mp-3160",
"created_at": "2022-09-04T14:44:29.547106Z",
"structure_string": "Pr16 Si16 O56\n1.0\n6.858162 0.000000 0.000000\n0.000000 6.858162 0.000000\n0.000000 0.000000 24.960091\nPr Si O\n16 16 56\ndirect\n0.869253 0.241390 0.633205 Pr\n0.758610 0.869253 0.883205 Pr\n0.241390 0.130747 0.383205 Pr\n0.130747 0.758610 0.133205 Pr\n0.658676 0.083053 0.495161 Pr\n0.916947 0.658676 0.745161 Pr\n0.083053 0.341324 0.245161 Pr\n0.341324 0.916947 0.995161 Pr\n0.477090 0.832697 0.641502 Pr\n0.167303 0.477090 0.891502 Pr\n0.832697 0.522910 0.391502 Pr\n0.522910 0.167303 0.141502 Pr\n0.225496 0.706437 0.494665 Pr\n0.293563 0.225496 0.744665 Pr\n0.706437 0.774504 0.244665 Pr\n0.774504 0.293563 0.994665 Pr\n0.982921 0.713110 0.613983 Si\n0.286890 0.982921 0.863983 Si\n0.713110 0.017079 0.363983 Si\n0.017079 0.286890 0.113983 Si\n0.733012 0.625437 0.513963 Si\n0.374563 0.733012 0.763963 Si\n0.625437 0.266988 0.263963 Si\n0.266988 0.374563 0.013963 Si\n0.396217 0.306741 0.607157 Si\n0.693259 0.396217 0.857157 Si\n0.306741 0.603784 0.357157 Si\n0.603784 0.693259 0.107157 Si\n0.145240 0.240121 0.508667 Si\n0.759879 0.145240 0.758667 Si\n0.240121 0.854760 0.258667 Si\n0.854760 0.759879 0.008667 Si\n0.183591 0.794630 0.588100 O\n0.205370 0.183591 0.838100 O\n0.794630 0.816409 0.338100 O\n0.816409 0.205370 0.088100 O\n0.837621 0.879323 0.638357 O\n0.120677 0.837621 0.888357 O\n0.879323 0.162379 0.388357 O\n0.162379 0.120677 0.138357 O\n0.014858 0.548608 0.660155 O\n0.451392 0.014858 0.910155 O\n0.548608 0.985142 0.410155 O\n0.985142 0.451392 0.160155 O\n0.875475 0.575711 0.566213 O\n0.424289 0.875475 0.816213 O\n0.575711 0.124525 0.316213 O\n0.124525 0.424289 0.066213 O\n0.867461 0.762732 0.473719 O\n0.237268 0.867461 0.723719 O\n0.762732 0.132539 0.223719 O\n0.132539 0.237268 0.973719 O\n0.549593 0.763006 0.532879 O\n0.557450 0.138954 0.588205 O\n0.236994 0.549593 0.782879 O\n0.450407 0.236994 0.032879 O\n0.671175 0.429552 0.482202 O\n0.570448 0.671175 0.732202 O\n0.429552 0.328825 0.232202 O\n0.328825 0.570448 0.982202 O\n0.239784 0.198174 0.647008 O\n0.801826 0.239784 0.897008 O\n0.198174 0.760216 0.397008 O\n0.760216 0.801826 0.147008 O\n0.891103 0.608598 0.958453 O\n0.391402 0.891103 0.208453 O\n0.608598 0.108897 0.708453 O\n0.108897 0.391402 0.458453 O\n0.723660 0.938556 0.983848 O\n0.061444 0.723660 0.233848 O\n0.938556 0.276340 0.733848 O\n0.276340 0.061444 0.483848 O\n0.045475 0.839683 0.040312 O\n0.160317 0.045475 0.290312 O\n0.839683 0.954525 0.790312 O\n0.954525 0.160317 0.540312 O\n0.721396 0.623680 0.050847 O\n0.376320 0.721396 0.300847 O\n0.623680 0.278604 0.800847 O\n0.278604 0.376320 0.550847 O\n0.480290 0.514629 0.131991 O\n0.485371 0.480290 0.381991 O\n0.514629 0.519710 0.881991 O\n0.519710 0.485371 0.631991 O\n0.442550 0.861046 0.088205 O\n0.138954 0.442550 0.338205 O\n0.861046 0.557450 0.838205 O\n0.763006 0.450407 0.282879 O\n",
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{
"id": "mp-1224900",
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"structure_string": "Ga2 As2 Rh8\n1.0\n4.083429 0.000000 0.000000\n0.000000 5.550272 0.000000\n0.000000 0.000000 7.687907\nGa As Rh\n2 2 8\ndirect\n0.000000 0.715535 0.637580 Ga\n0.000000 0.215535 0.362420 Ga\n0.500000 0.293795 0.844786 As\n0.500000 0.793795 0.155214 As\n0.500000 0.462729 0.540944 Rh\n0.500000 0.962729 0.459056 Rh\n0.000000 0.522630 0.948127 Rh\n0.000000 0.022630 0.051873 Rh\n0.500000 0.343185 0.170483 Rh\n0.500000 0.843185 0.829517 Rh\n0.000000 0.662126 0.310528 Rh\n0.000000 0.162126 0.689472 Rh\n",
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{
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{
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"volume": 52.13987675278175,
"volume_molar": 7.8498419253575875,
"formula_full": "Ti1 Be1 Rh2",
"formula_reduced": "TiBeRh2",
"formula_anonymous": "ABC2",
"energy": -29.53076775,
"energy_per_atom": -7.3826919375,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.53076775,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.616000Z",
"spacegroup": 225
},
{
"id": "mp-1347716",
"created_at": "2022-09-04T14:39:48.632118Z",
"structure_string": "Ca4 Ag8 O16\n1.0\n3.326091 0.000000 0.000000\n0.000000 9.615121 0.000000\n0.000000 0.000000 11.267075\nCa Ag O\n4 8 16\ndirect\n0.250000 0.241390 0.342286 Ca\n0.750000 0.758610 0.657714 Ca\n0.250000 0.741390 0.157714 Ca\n0.750000 0.258610 0.842286 Ca\n0.750000 0.416701 0.106212 Ag\n0.250000 0.083299 0.606212 Ag\n0.750000 0.916701 0.393788 Ag\n0.250000 0.583299 0.893788 Ag\n0.250000 0.562469 0.388288 Ag\n0.750000 0.437531 0.611712 Ag\n0.250000 0.062469 0.111712 Ag\n0.750000 0.937531 0.888288 Ag\n0.750000 0.894093 0.069768 O\n0.250000 0.105907 0.930232 O\n0.750000 0.394093 0.430232 O\n0.250000 0.605907 0.569768 O\n0.750000 0.020520 0.721917 O\n0.250000 0.979480 0.278083 O\n0.750000 0.520520 0.778083 O\n0.250000 0.479480 0.221917 O\n0.750000 0.616694 0.034140 O\n0.250000 0.383306 0.965860 O\n0.750000 0.116694 0.465860 O\n0.250000 0.883306 0.534140 O\n0.250000 0.781323 0.819659 O\n0.750000 0.218677 0.180341 O\n0.750000 0.718677 0.319659 O\n0.250000 0.281323 0.680341 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Ag",
"O"
],
"chemical_system": "Ag-Ca-O",
"density": 5.895271052583366,
"density_atomic": 0.07770661037264213,
"volume": 360.3297051013546,
"volume_molar": 7.749843586177311,
"formula_full": "Ca4 Ag8 O16",
"formula_reduced": "Ca(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -142.37670516999998,
"energy_per_atom": -5.084882327499999,
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"is_stable": null,
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"formation_energy": null,
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"total_magnetization": 0.0001347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.955000Z",
"spacegroup": 62
}
]
}