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{
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{
"id": "mp-1080150",
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"structure_string": "Mo3 W1 Se6 S2\n1.0\n1.645657 -2.850361 0.000000\n1.645657 2.850361 0.000000\n0.000000 0.000000 36.856914\nMo W Se S\n3 1 6 2\ndirect\n0.000000 0.000000 0.093911 Mo\n0.333333 0.666667 0.281800 Mo\n0.333333 0.666667 0.657568 Mo\n0.000000 0.000000 0.469635 W\n0.000000 0.000000 0.703252 Se\n0.333333 0.666667 0.048211 Se\n0.333333 0.666667 0.423694 Se\n0.333333 0.666667 0.139615 Se\n0.333333 0.666667 0.515595 Se\n0.000000 0.000000 0.611869 Se\n0.000000 0.000000 0.323376 S\n0.000000 0.000000 0.240223 S\n",
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{
"id": "mp-1100757",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.445004 7.646298 0.000000\n-1.445004 7.646298 0.000000\n0.000000 0.649558 13.100421\nLi Mn Co O\n9 2 5 16\ndirect\n0.435416 0.435416 0.188113 Li\n0.311669 0.311669 0.575329 Li\n0.190752 0.190752 0.921511 Li\n0.068864 0.068864 0.316018 Li\n0.938984 0.938984 0.687031 Li\n0.807612 0.807612 0.052631 Li\n0.685489 0.685489 0.446882 Li\n0.562532 0.562532 0.809215 Li\n0.749180 0.749180 0.749626 Li\n0.997144 0.997144 0.998810 Mn\n0.875520 0.875520 0.375781 Mn\n0.626626 0.626626 0.123348 Co\n0.506890 0.506890 0.503867 Co\n0.365597 0.365597 0.858601 Co\n0.247075 0.247075 0.251653 Co\n0.133329 0.133329 0.641079 Co\n0.415983 0.415983 0.034399 O\n0.293908 0.293908 0.406432 O\n0.152307 0.152307 0.775671 O\n0.039916 0.039916 0.141353 O\n0.912427 0.912427 0.516611 O\n0.786654 0.786654 0.905581 O\n0.660101 0.660101 0.276373 O\n0.536457 0.536457 0.648216 O\n0.459005 0.459005 0.344825 O\n0.349714 0.349714 0.724501 O\n0.208892 0.208892 0.096766 O\n0.087540 0.087540 0.469017 O\n0.961525 0.961525 0.861124 O\n0.840642 0.840642 0.234583 O\n0.712675 0.712675 0.595368 O\n0.579575 0.579575 0.969682 O\n",
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],
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"density": 4.1471787777714955,
"density_atomic": 0.11053872756511993,
"volume": 289.49130051409674,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.81437043,
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"spacegroup": 8
},
{
"id": "mp-1182615",
"created_at": "2022-09-04T14:45:29.946152Z",
"structure_string": "Ca6 Mn2 S4 O34\n1.0\n4.536265 -7.696123 0.000000\n4.536265 7.696123 0.000000\n0.000000 0.000000 10.093625\nCa Mn S O\n6 2 4 34\ndirect\n0.846283 0.700070 0.750000 Ca\n0.852393 0.151580 0.750000 Ca\n0.315401 0.135750 0.750000 Ca\n0.700070 0.846283 0.250000 Ca\n0.151580 0.852393 0.250000 Ca\n0.135750 0.315401 0.250000 Ca\n0.957446 0.957446 0.000000 Mn\n0.957446 0.957446 0.500000 Mn\n0.673478 0.337738 0.972462 S\n0.673478 0.337738 0.527538 S\n0.337738 0.673478 0.472462 S\n0.337738 0.673478 0.027538 S\n0.678964 0.346499 0.116565 O\n0.678964 0.346499 0.383435 O\n0.346499 0.678964 0.616565 O\n0.346499 0.678964 0.883435 O\n0.504135 0.480935 0.750000 O\n0.976971 0.493093 0.750000 O\n0.537823 0.035337 0.750000 O\n0.480935 0.504135 0.250000 O\n0.493093 0.976971 0.250000 O\n0.035337 0.537823 0.250000 O\n0.091090 0.908399 0.885611 O\n0.795464 0.905467 0.886690 O\n0.106049 0.161000 0.897202 O\n0.091090 0.908399 0.614389 O\n0.795464 0.905467 0.613310 O\n0.106049 0.161000 0.602798 O\n0.908399 0.091090 0.385611 O\n0.905467 0.795464 0.386690 O\n0.161000 0.106049 0.397202 O\n0.908399 0.091090 0.114389 O\n0.905467 0.795464 0.113310 O\n0.161000 0.106049 0.102798 O\n0.805058 0.505912 0.915920 O\n0.711226 0.200452 0.924256 O\n0.501610 0.299243 0.920992 O\n0.805058 0.505912 0.584080 O\n0.711226 0.200452 0.575744 O\n0.501610 0.299243 0.579008 O\n0.505912 0.805058 0.415920 O\n0.200452 0.711226 0.424256 O\n0.299243 0.501610 0.420992 O\n0.505912 0.805058 0.084080 O\n0.200452 0.711226 0.075744 O\n0.299243 0.501610 0.079008 O\n",
"nsites": 46,
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"elements": [
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],
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"density": 2.4093527012687312,
"density_atomic": 0.06526949507446884,
"volume": 704.7702751111614,
"volume_molar": 9.226577826485519,
"formula_full": "Ca6 Mn2 S4 O34",
"formula_reduced": "Ca3MnS2O17",
"formula_anonymous": "AB2C3D17",
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"updated_at": "2021-11-28T01:36:57.745000Z",
"spacegroup": 40
},
{
"id": "mp-649039",
"created_at": "2022-09-04T14:45:52.689225Z",
"structure_string": "Ga4 Fe4 Bi4 O18\n1.0\n5.975253 0.000000 0.000000\n0.000000 7.951337 0.000000\n0.000000 0.000000 8.328737\nGa Fe Bi O\n4 4 4 18\ndirect\n0.500000 0.649507 0.833488 Ga\n0.500000 0.850493 0.333488 Ga\n0.500000 0.149507 0.666512 Ga\n0.500000 0.350493 0.166512 Ga\n0.744681 0.500000 0.500000 Fe\n0.255319 0.000000 0.000000 Fe\n0.744681 0.000000 0.000000 Fe\n0.255319 0.500000 0.500000 Fe\n0.000000 0.668663 0.167383 Bi\n0.000000 0.331337 0.832617 Bi\n0.000000 0.168663 0.332617 Bi\n0.000000 0.831337 0.667383 Bi\n0.242443 0.628606 0.704288 O\n0.757557 0.371394 0.295712 O\n0.242443 0.128606 0.795712 O\n0.000000 0.354046 0.567927 O\n0.000000 0.645954 0.432073 O\n0.757557 0.128606 0.795712 O\n0.242443 0.371394 0.295712 O\n0.500000 0.000000 0.500000 O\n0.757557 0.871394 0.204288 O\n0.000000 0.854046 0.932073 O\n0.500000 0.371370 0.591439 O\n0.500000 0.871370 0.908561 O\n0.000000 0.145954 0.067927 O\n0.500000 0.128630 0.091439 O\n0.500000 0.500000 0.000000 O\n0.500000 0.628630 0.408561 O\n0.757557 0.628606 0.704288 O\n0.242443 0.871394 0.204288 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 6.824060260364468,
"density_atomic": 0.07581334298365248,
"volume": 395.7087079838816,
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"formula_full": "Ga4 Fe4 Bi4 O18",
"formula_reduced": "Ga2Fe2Bi2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -206.11058928,
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"updated_at": "2021-11-28T01:37:08.291000Z",
"spacegroup": 55
},
{
"id": "mp-1661648",
"created_at": "2022-09-04T14:45:40.061690Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n0.798271 5.547711 -0.077865\n-1.674029 -1.176984 5.979376\n9.203502 -0.209358 0.128725\nLi Fe P O\n4 4 4 16\ndirect\n0.333284 0.359191 0.100782 Li\n0.680067 0.636862 0.897083 Li\n0.883138 0.475228 0.254730 Li\n0.123768 0.521084 0.744533 Li\n0.331620 0.050211 0.789195 Fe\n0.223880 0.169783 0.413679 Fe\n0.654850 0.942906 0.203423 Fe\n0.773689 0.831224 0.586933 Fe\n0.183469 0.815747 0.074605 P\n0.814664 0.177714 0.924979 P\n0.303677 0.699698 0.448962 P\n0.695760 0.308475 0.552150 P\n0.383018 0.679302 0.078177 O\n0.619519 0.315863 0.919322 O\n0.926096 0.715718 0.139305 O\n0.076167 0.275378 0.861827 O\n0.838332 0.175371 0.091461 O\n0.157775 0.818604 0.909119 O\n0.286728 0.056536 0.171306 O\n0.712217 0.937621 0.829852 O\n0.112564 0.838737 0.441729 O\n0.881454 0.163825 0.560089 O\n0.564605 0.796590 0.383588 O\n0.431085 0.214564 0.615048 O\n0.204811 0.460713 0.355953 O\n0.799053 0.544702 0.648988 O\n0.662410 0.304819 0.386897 O\n0.342298 0.713533 0.616283 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09135391795986574,
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"formula_full": "Li4 Fe4 P4 O16",
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"spacegroup": 1
},
{
"id": "mp-1214317",
"created_at": "2022-09-04T14:45:39.782535Z",
"structure_string": "Ca12 Ga8 Sn12 O48\n1.0\n-6.461407 6.461407 6.461407\n6.461407 -6.461407 6.461407\n6.461407 6.461407 -6.461407\nCa Ga Sn O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375000 0.125000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.125000 0.375000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.250000 0.625000 0.375000 Sn\n0.750000 0.375000 0.625000 Sn\n0.750000 0.875000 0.125000 Sn\n0.375000 0.250000 0.625000 Sn\n0.625000 0.750000 0.375000 Sn\n0.250000 0.125000 0.875000 Sn\n0.125000 0.750000 0.875000 Sn\n0.875000 0.250000 0.125000 Sn\n0.625000 0.375000 0.250000 Sn\n0.375000 0.625000 0.750000 Sn\n0.875000 0.125000 0.750000 Sn\n0.125000 0.875000 0.250000 Sn\n0.473887 0.378744 0.302838 O\n0.526113 0.621256 0.697162 O\n0.575906 0.171050 0.197162 O\n0.924094 0.121256 0.595143 O\n0.302838 0.473887 0.378744 O\n0.328950 0.924094 0.302838 O\n0.424094 0.828950 0.802838 O\n0.075906 0.878744 0.404857 O\n0.697162 0.526113 0.621256 O\n0.671050 0.075906 0.697162 O\n0.026113 0.328950 0.904857 O\n0.197162 0.575906 0.171050 O\n0.121256 0.026113 0.197162 O\n0.973887 0.671050 0.095143 O\n0.802838 0.424094 0.828950 O\n0.878744 0.973887 0.802838 O\n0.595143 0.924094 0.121256 O\n0.171050 0.473887 0.595143 O\n0.404857 0.075906 0.878744 O\n0.828950 0.526113 0.404857 O\n0.904857 0.026113 0.328950 O\n0.378744 0.575906 0.904857 O\n0.095143 0.973887 0.671050 O\n0.621256 0.424094 0.095143 O\n0.378744 0.302838 0.473887 O\n0.575906 0.904857 0.378744 O\n0.621256 0.697162 0.526113 O\n0.424094 0.095143 0.621256 O\n0.121256 0.595143 0.924094 O\n0.026113 0.197162 0.121256 O\n0.878744 0.404857 0.075906 O\n0.973887 0.802838 0.878744 O\n0.328950 0.904857 0.026113 O\n0.924094 0.302838 0.328950 O\n0.671050 0.095143 0.973887 O\n0.075906 0.697162 0.671050 O\n0.171050 0.197162 0.575906 O\n0.473887 0.595143 0.171050 O\n0.828950 0.802838 0.424094 O\n0.526113 0.404857 0.828950 O\n0.302838 0.328950 0.924094 O\n0.697162 0.671050 0.075906 O\n0.197162 0.121256 0.026113 O\n0.802838 0.878744 0.973887 O\n0.904857 0.378744 0.575906 O\n0.095143 0.621256 0.424094 O\n0.595143 0.171050 0.473887 O\n0.404857 0.828950 0.526113 O\n",
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],
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"volume": 1079.0492938079321,
"volume_molar": 8.122733417862454,
"formula_full": "Ca12 Ga8 Sn12 O48",
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"energy": -532.38250108,
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"spacegroup": 230
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{
"id": "mp-672285",
"created_at": "2022-09-04T14:45:53.636215Z",
"structure_string": "Cu1 C1 S1 N1\n1.0\n5.592610 -1.926710 0.000000\n5.592610 1.926710 0.000000\n4.928839 0.000000 3.270481\nCu C S N\n1 1 1 1\ndirect\n0.000101 0.000101 0.000101 Cu\n0.187545 0.187545 0.187545 C\n0.288861 0.288861 0.288861 S\n0.116173 0.116173 0.116173 N\n",
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{
"id": "mp-26329",
"created_at": "2022-09-04T14:45:41.513770Z",
"structure_string": "Li3 Cr1 P8 O24\n1.0\n4.185890 5.964409 0.000000\n-4.185890 5.964409 0.000000\n0.000000 4.832243 8.783189\nLi Cr P O\n3 1 8 24\ndirect\n0.052184 0.947816 0.500000 Li\n0.486335 0.995834 0.257167 Li\n0.004166 0.513665 0.742833 Li\n0.947980 0.052020 0.000000 Cr\n0.263604 0.741521 0.778523 P\n0.686466 0.699547 0.559578 P\n0.258479 0.736396 0.221477 P\n0.303759 0.292282 0.953860 P\n0.300453 0.313534 0.440422 P\n0.752754 0.274889 0.268944 P\n0.725111 0.247246 0.731056 P\n0.707718 0.696241 0.046140 P\n0.116568 0.263275 0.937929 O\n0.919803 0.164844 0.340244 O\n0.540053 0.301917 0.400736 O\n0.156643 0.914644 0.847182 O\n0.085356 0.843357 0.152818 O\n0.733241 0.186777 0.160570 O\n0.233071 0.501862 0.303476 O\n0.466863 0.715113 0.081818 O\n0.813223 0.266759 0.839430 O\n0.814535 0.646651 0.900903 O\n0.489714 0.230959 0.813605 O\n0.287363 0.812116 0.328494 O\n0.187884 0.712637 0.671506 O\n0.353349 0.185465 0.099097 O\n0.835156 0.080197 0.659756 O\n0.276077 0.123164 0.430695 O\n0.876836 0.723923 0.569305 O\n0.645350 0.806971 0.409255 O\n0.736725 0.883432 0.062071 O\n0.193029 0.354650 0.590745 O\n0.769041 0.510286 0.186395 O\n0.698083 0.459947 0.599264 O\n0.498138 0.766929 0.696524 O\n0.284887 0.533137 0.918182 O\n",
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