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{
"id": "mp-1105394",
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"structure_string": "Sr4 Ho2 Mo2 O12\n1.0\n5.835543 0.000000 -0.037956\n0.000000 5.886056 0.000000\n-0.021582 0.000000 8.333324\nSr Ho Mo O\n4 2 2 12\ndirect\n0.495278 0.533617 0.251858 Sr\n0.995278 0.966383 0.751858 Sr\n0.504722 0.466383 0.748142 Sr\n0.004722 0.033617 0.248142 Sr\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.230698 0.805778 0.464378 O\n0.730698 0.694222 0.964378 O\n0.769302 0.194222 0.535622 O\n0.269302 0.305778 0.035622 O\n0.199030 0.778408 0.043036 O\n0.699030 0.721592 0.543036 O\n0.800970 0.221592 0.956964 O\n0.300970 0.278408 0.456964 O\n0.576865 0.980671 0.262406 O\n0.076865 0.519329 0.762406 O\n0.423135 0.019329 0.737594 O\n0.923135 0.480671 0.237594 O\n",
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"spacegroup": 14
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{
"id": "mp-1041735",
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"structure_string": "V12 Zn6 Cu6 O42\n1.0\n8.329245 0.000000 0.000000\n0.000000 10.197382 0.000000\n0.000000 0.702539 10.828957\nV Zn Cu O\n12 6 6 42\ndirect\n0.222246 0.282643 0.840645 V\n0.737236 0.380384 0.830566 V\n0.262764 0.880384 0.830566 V\n0.777754 0.782643 0.840645 V\n0.279527 0.955798 0.526352 V\n0.737236 0.119616 0.169434 V\n0.720473 0.455798 0.526352 V\n0.262764 0.619616 0.169434 V\n0.279527 0.544202 0.473648 V\n0.720473 0.044202 0.473648 V\n0.777754 0.717357 0.159355 V\n0.222246 0.217357 0.159355 V\n0.430674 0.574862 0.873337 Zn\n0.932849 0.750000 0.500000 Zn\n0.430674 0.925138 0.126663 Zn\n0.067151 0.250000 0.500000 Zn\n0.569326 0.425138 0.126663 Zn\n0.569326 0.074862 0.873337 Zn\n0.926946 0.413922 0.195916 Cu\n0.073054 0.586078 0.804084 Cu\n0.432020 0.250000 0.500000 Cu\n0.926946 0.086078 0.804084 Cu\n0.567980 0.750000 0.500000 Cu\n0.073054 0.913922 0.195916 Cu\n0.749233 0.955874 0.812778 O\n0.758448 0.291765 0.164699 O\n0.835820 0.750000 0.000000 O\n0.901063 0.113912 0.490597 O\n0.401808 0.572969 0.061302 O\n0.921715 0.719715 0.744806 O\n0.344141 0.933530 0.685266 O\n0.098937 0.613912 0.490597 O\n0.742156 0.873229 0.513004 O\n0.401808 0.927031 0.938698 O\n0.742156 0.626771 0.486996 O\n0.419617 0.880992 0.439228 O\n0.916035 0.043295 0.151838 O\n0.078285 0.219715 0.744806 O\n0.655859 0.066470 0.314734 O\n0.344141 0.566470 0.314734 O\n0.921715 0.780285 0.255194 O\n0.598192 0.427031 0.938698 O\n0.250767 0.455874 0.812778 O\n0.580383 0.119008 0.560772 O\n0.397874 0.296357 0.179631 O\n0.257844 0.126771 0.486996 O\n0.083965 0.543295 0.151838 O\n0.257844 0.373229 0.513004 O\n0.901063 0.386088 0.509403 O\n0.580383 0.380992 0.439228 O\n0.098937 0.886088 0.509403 O\n0.602126 0.796357 0.179631 O\n0.602126 0.703643 0.820369 O\n0.083965 0.956705 0.848162 O\n0.078285 0.280285 0.255194 O\n0.749233 0.544126 0.187222 O\n0.164180 0.250000 0.000000 O\n0.241552 0.791765 0.164699 O\n0.598192 0.072969 0.061302 O\n0.916035 0.456705 0.848162 O\n0.250767 0.044126 0.187222 O\n0.758448 0.208235 0.835301 O\n0.419617 0.619008 0.560772 O\n0.655859 0.433530 0.685266 O\n0.241552 0.708235 0.835301 O\n0.397874 0.203643 0.820369 O\n",
"nsites": 66,
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"elements": [
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"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-O-V-Zn",
"density": 3.713667575407009,
"density_atomic": 0.07175678643980049,
"volume": 919.7736308240326,
"volume_molar": 8.392433745694847,
"formula_full": "V12 Zn6 Cu6 O42",
"formula_reduced": "V2ZnCuO7",
"formula_anonymous": "ABC2D7",
"energy": -479.02879798,
"energy_per_atom": -7.25801209060606,
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"updated_at": "2021-11-28T01:37:08.631000Z",
"spacegroup": 13
},
{
"id": "mp-1183020",
"created_at": "2022-09-04T14:45:36.201348Z",
"structure_string": "Al2 Si2 O11\n1.0\n2.539057 4.530185 -0.837679\n-2.539057 4.530185 0.837679\n-1.246051 0.000000 11.924275\nAl Si O\n2 2 11\ndirect\n0.000656 0.674900 0.076085 Al\n0.325100 0.999344 0.076085 Al\n0.944558 0.695715 0.554114 Si\n0.304285 0.055442 0.554114 Si\n0.290677 0.342004 0.070949 O\n0.657996 0.709323 0.070949 O\n0.098177 0.901823 0.131670 O\n0.755758 0.776443 0.408784 O\n0.223557 0.244242 0.408784 O\n0.108729 0.142564 0.893256 O\n0.857436 0.891271 0.893256 O\n0.920910 0.079090 0.832165 O\n0.135158 0.864842 0.569552 O\n0.685308 0.811304 0.620618 O\n0.188696 0.314692 0.620618 O\n",
"nsites": 15,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 1.79388641817804,
"density_atomic": 0.05663403927772273,
"volume": 264.85838183716345,
"volume_molar": 10.63342971259484,
"formula_full": "Al2 Si2 O11",
"formula_reduced": "Al2Si2O11",
"formula_anonymous": "A2B2C11",
"energy": -97.21372896,
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"updated_at": "2021-11-28T01:37:11.857000Z",
"spacegroup": 8
},
{
"id": "mp-1078718",
"created_at": "2022-09-04T14:45:36.286824Z",
"structure_string": "Tb4 In2 Ni4\n1.0\n7.432184 0.000000 0.000000\n0.000000 7.432184 0.000000\n0.000000 0.000000 3.650334\nTb In Ni\n4 2 4\ndirect\n0.675387 0.175387 0.500000 Tb\n0.324613 0.824613 0.500000 Tb\n0.175387 0.324613 0.500000 Tb\n0.824613 0.675387 0.500000 Tb\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.117445 0.617445 0.000000 Ni\n0.882555 0.382555 0.000000 Ni\n0.617445 0.882555 0.000000 Ni\n0.382555 0.117445 0.000000 Ni\n",
"nsites": 10,
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"elements": [
"Tb",
"In",
"Ni"
],
"chemical_system": "In-Ni-Tb",
"density": 9.059830969372545,
"density_atomic": 0.049594611251249504,
"volume": 201.63480966388371,
"volume_molar": 12.142732059117161,
"formula_full": "Tb4 In2 Ni4",
"formula_reduced": "Tb2InNi2",
"formula_anonymous": "AB2C2",
"energy": -52.22130356,
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"total_magnetization": 2.72e-05,
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"updated_at": "2021-11-28T01:37:07.939000Z",
"spacegroup": 127
},
{
"id": "mp-971751",
"created_at": "2022-09-04T14:45:37.535267Z",
"structure_string": "V2 Rh2\n1.0\n2.919575 -3.356217 0.000000\n2.919575 3.356217 0.000000\n0.000000 0.000000 2.796386\nV Rh\n2 2\ndirect\n0.296404 0.296404 0.000000 V\n0.703596 0.703596 0.000000 V\n0.214298 0.785702 0.500000 Rh\n0.785702 0.214298 0.500000 Rh\n",
"nsites": 4,
"nelements": 2,
"elements": [
"V",
"Rh"
],
"chemical_system": "Rh-V",
"density": 9.323336114622757,
"density_atomic": 0.07298997374593298,
"volume": 54.80204738699308,
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"formula_full": "V2 Rh2",
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"energy": -34.44107611,
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"updated_at": "2021-11-28T01:37:03.954000Z",
"spacegroup": 65
},
{
"id": "mp-802450",
"created_at": "2022-09-04T14:45:35.987824Z",
"structure_string": "Li4 Mn4 Si8 O22\n1.0\n8.919241 0.000000 0.000000\n-1.251845 7.485330 0.000000\n-1.341684 -2.020641 6.616521\nLi Mn Si O\n4 4 8 22\ndirect\n0.609658 0.196791 0.793648 Li\n0.142148 0.148462 0.752261 Li\n0.857852 0.851538 0.247739 Li\n0.390342 0.803209 0.206352 Li\n0.881829 0.388424 0.624327 Mn\n0.370482 0.397494 0.618178 Mn\n0.629518 0.602506 0.381822 Mn\n0.118171 0.611576 0.375673 Mn\n0.240033 0.033263 0.388617 Si\n0.957935 0.231197 0.223801 Si\n0.520323 0.223688 0.221925 Si\n0.767724 0.598486 0.973261 Si\n0.232276 0.401514 0.026739 Si\n0.479677 0.776312 0.778075 Si\n0.042065 0.768803 0.776199 Si\n0.759967 0.966737 0.611383 Si\n0.816204 0.150914 0.621588 O\n0.398294 0.060428 0.258693 O\n0.322708 0.151575 0.593715 O\n0.025508 0.068504 0.260402 O\n0.709857 0.182017 0.151586 O\n0.381544 0.273928 0.040448 O\n0.678198 0.437675 0.812036 O\n0.580912 0.364546 0.407023 O\n0.184651 0.414565 0.810650 O\n0.022728 0.292700 0.049634 O\n0.059722 0.368883 0.412396 O\n0.940278 0.631117 0.587604 O\n0.977272 0.707300 0.950366 O\n0.815349 0.585435 0.189350 O\n0.419088 0.635454 0.592977 O\n0.321802 0.562325 0.187964 O\n0.618456 0.726072 0.959552 O\n0.290143 0.817983 0.848414 O\n0.974492 0.931496 0.739598 O\n0.677292 0.848425 0.406285 O\n0.601706 0.939572 0.741307 O\n0.183796 0.849086 0.378412 O\n",
"nsites": 38,
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"elements": [
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"formula_full": "Li4 Mn4 Si8 O22",
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"energy": -274.83795441,
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"spacegroup": 2
},
{
"id": "mp-740739",
"created_at": "2022-09-04T14:45:36.096385Z",
"structure_string": "K12 Te4 P12 H24 O66\n1.0\n12.268200 -6.616432 0.000000\n12.268200 6.616432 0.000000\n8.699855 0.000000 10.890290\nK Te P H O\n12 4 12 24 66\ndirect\n0.813781 0.686219 0.250000 K\n0.250000 0.813781 0.686219 K\n0.686219 0.250000 0.813781 K\n0.750000 0.186219 0.313781 K\n0.313781 0.750000 0.186219 K\n0.186219 0.313781 0.750000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.361009 0.361009 0.361009 Te\n0.861009 0.861009 0.861009 Te\n0.638991 0.638991 0.638991 Te\n0.138991 0.138991 0.138991 Te\n0.173253 0.757552 0.022360 P\n0.022360 0.173253 0.757552 P\n0.757552 0.022360 0.173253 P\n0.522360 0.257552 0.673253 P\n0.673253 0.522360 0.257552 P\n0.257552 0.673253 0.522360 P\n0.826747 0.242448 0.977640 P\n0.977640 0.826747 0.242448 P\n0.242448 0.977640 0.826747 P\n0.477640 0.742448 0.326747 P\n0.326747 0.477640 0.742448 P\n0.742448 0.326747 0.477640 P\n0.219658 0.241875 0.538027 H\n0.538027 0.219658 0.241875 H\n0.241875 0.538027 0.219658 H\n0.038027 0.741875 0.719658 H\n0.719658 0.038027 0.741875 H\n0.741875 0.719658 0.038027 H\n0.780342 0.758125 0.461973 H\n0.461973 0.780342 0.758125 H\n0.758125 0.461973 0.780342 H\n0.961973 0.258125 0.280342 H\n0.280342 0.961973 0.258125 H\n0.258125 0.280342 0.961973 H\n0.489416 0.536691 0.737777 H\n0.737777 0.489416 0.536691 H\n0.536691 0.737777 0.489416 H\n0.237777 0.036691 0.989416 H\n0.989416 0.237777 0.036691 H\n0.036691 0.989416 0.237777 H\n0.510584 0.463309 0.262223 H\n0.262223 0.510584 0.463309 H\n0.463309 0.262223 0.510584 H\n0.762223 0.963309 0.010584 H\n0.010584 0.762223 0.963309 H\n0.963309 0.010584 0.762223 H\n0.036016 0.271675 0.204258 O\n0.204258 0.036016 0.271675 O\n0.271675 0.204258 0.036016 O\n0.704258 0.771675 0.536016 O\n0.536016 0.704258 0.771675 O\n0.771675 0.536016 0.704258 O\n0.963984 0.728325 0.795742 O\n0.795742 0.963984 0.728325 O\n0.728325 0.795742 0.963984 O\n0.295742 0.228325 0.463984 O\n0.463984 0.295742 0.228325 O\n0.228325 0.463984 0.295742 O\n0.256079 0.429494 0.492597 O\n0.492597 0.256079 0.429494 O\n0.429494 0.492597 0.256079 O\n0.992597 0.929494 0.756079 O\n0.756079 0.992597 0.929494 O\n0.929494 0.756079 0.992597 O\n0.743921 0.570506 0.507403 O\n0.507403 0.743921 0.570506 O\n0.570506 0.507403 0.743921 O\n0.007403 0.070506 0.243921 O\n0.243921 0.007403 0.070506 O\n0.070506 0.243921 0.007403 O\n0.087427 0.262888 0.655497 O\n0.655497 0.087427 0.262888 O\n0.262888 0.655497 0.087427 O\n0.155497 0.762888 0.587427 O\n0.587427 0.155497 0.762888 O\n0.762888 0.587427 0.155497 O\n0.912573 0.737112 0.344503 O\n0.344503 0.912573 0.737112 O\n0.737112 0.344503 0.912573 O\n0.844503 0.237112 0.412573 O\n0.412573 0.844503 0.237112 O\n0.237112 0.412573 0.844503 O\n0.755444 0.341667 0.567656 O\n0.567656 0.755444 0.341667 O\n0.341667 0.567656 0.755444 O\n0.067656 0.841667 0.255444 O\n0.255444 0.067656 0.841667 O\n0.841667 0.255444 0.067656 O\n0.244556 0.658333 0.432344 O\n0.432344 0.244556 0.658333 O\n0.658333 0.432344 0.244556 O\n0.932344 0.158333 0.744556 O\n0.744556 0.932344 0.158333 O\n0.158333 0.744556 0.932344 O\n0.706469 0.463544 0.378159 O\n0.378159 0.706469 0.463544 O\n0.463544 0.378159 0.706469 O\n0.878159 0.963544 0.206469 O\n0.206469 0.878159 0.963544 O\n0.963544 0.206469 0.878159 O\n0.293531 0.536456 0.621841 O\n0.621841 0.293531 0.536456 O\n0.536456 0.621841 0.293531 O\n0.121841 0.036456 0.793531 O\n0.793531 0.121841 0.036456 O\n0.036456 0.793531 0.121841 O\n0.038927 0.461073 0.250000 O\n0.250000 0.038927 0.461073 O\n0.461073 0.250000 0.038927 O\n0.750000 0.961073 0.538927 O\n0.538927 0.750000 0.961073 O\n0.961073 0.538927 0.750000 O\n",
"nsites": 118,
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],
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"volume_molar": 9.02283543308476,
"formula_full": "K12 Te4 P12 H24 O66",
"formula_reduced": "K6Te2P6(H4O11)3",
"formula_anonymous": "A2B6C6D12E33",
"energy": -713.86072496,
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{
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