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{
"id": "mp-571540",
"created_at": "2022-09-04T14:46:57.309947Z",
"structure_string": "Zn12 Cl24\n1.0\n11.786732 0.000000 0.000000\n0.000000 6.787908 0.000000\n0.000000 6.260852 12.573233\nZn Cl\n12 24\ndirect\n0.839297 0.146173 0.682968 Zn\n0.184329 0.756137 0.075777 Zn\n0.339297 0.853827 0.817032 Zn\n0.160703 0.853827 0.317032 Zn\n0.315671 0.756137 0.575777 Zn\n0.815671 0.243863 0.924223 Zn\n0.495396 0.366959 0.806338 Zn\n0.684329 0.243863 0.424223 Zn\n0.660703 0.146173 0.182968 Zn\n0.504604 0.633041 0.193662 Zn\n0.995396 0.633041 0.693662 Zn\n0.004604 0.366959 0.306338 Zn\n0.176803 0.022173 0.134471 Cl\n0.981223 0.448440 0.875444 Cl\n0.179723 0.923737 0.891923 Cl\n0.341100 0.532118 0.135155 Cl\n0.320277 0.923737 0.391923 Cl\n0.823197 0.977827 0.865529 Cl\n0.003766 0.991934 0.365017 Cl\n0.152651 0.477587 0.378564 Cl\n0.323197 0.022173 0.634471 Cl\n0.158900 0.532118 0.635155 Cl\n0.820277 0.076263 0.108077 Cl\n0.496234 0.991934 0.865017 Cl\n0.652651 0.522413 0.121436 Cl\n0.018777 0.551560 0.124556 Cl\n0.347349 0.477587 0.878564 Cl\n0.679723 0.076263 0.608077 Cl\n0.481223 0.551560 0.624556 Cl\n0.518777 0.448440 0.375444 Cl\n0.658900 0.467882 0.864845 Cl\n0.996234 0.008066 0.634983 Cl\n0.841100 0.467882 0.364845 Cl\n0.847349 0.522413 0.621436 Cl\n0.676803 0.977827 0.365529 Cl\n0.503766 0.008066 0.134983 Cl\n",
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"updated_at": "2021-11-28T01:37:48.135000Z",
"spacegroup": 14
},
{
"id": "mp-30361",
"created_at": "2022-09-04T14:47:03.743852Z",
"structure_string": "Zn16 Ag10\n1.0\n-4.720780 4.720780 4.720780\n4.720780 -4.720780 4.720780\n4.720780 4.720780 -4.720780\nZn Ag\n16 10\ndirect\n0.656207 0.656207 0.369987 Zn\n0.000000 0.713781 0.343793 Zn\n0.713781 0.000000 0.343793 Zn\n0.286219 0.630013 0.286219 Zn\n0.630013 0.286219 0.286219 Zn\n0.369987 0.656207 0.656207 Zn\n0.000000 0.343793 0.713781 Zn\n0.343793 0.000000 0.713781 Zn\n0.656207 0.369987 0.656207 Zn\n0.713781 0.343793 0.000000 Zn\n0.000000 0.000000 0.219480 Zn\n0.219480 0.000000 0.000000 Zn\n0.000000 0.219480 0.000000 Zn\n0.780520 0.780520 0.780520 Zn\n0.286219 0.286219 0.630013 Zn\n0.343793 0.713781 0.000000 Zn\n0.646471 0.000000 0.646471 Ag\n0.353529 0.353529 0.000000 Ag\n0.646471 0.646471 0.000000 Ag\n0.000000 0.353529 0.353529 Ag\n0.000000 0.646471 0.646471 Ag\n0.353529 0.000000 0.353529 Ag\n0.359445 0.359445 0.359445 Ag\n0.000000 0.640555 0.000000 Ag\n0.640555 0.000000 0.000000 Ag\n0.000000 0.000000 0.640555 Ag\n",
"nsites": 26,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ag-Zn",
"density": 8.385962990975392,
"density_atomic": 0.061783438019705796,
"volume": 420.82475228567426,
"volume_molar": 9.747176513678701,
"formula_full": "Zn16 Ag10",
"formula_reduced": "Zn8Ag5",
"formula_anonymous": "A5B8",
"energy": -50.21345905,
"energy_per_atom": -1.9312868865384614,
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"updated_at": "2021-11-28T01:37:52.279000Z",
"spacegroup": 217
},
{
"id": "mp-1044721",
"created_at": "2022-09-04T14:46:55.039112Z",
"structure_string": "Sn4 O8\n1.0\n4.833206 -3.251469 0.000000\n4.833206 3.251469 0.000000\n2.645828 0.000000 5.189560\nSn O\n4 8\ndirect\n0.861181 0.861181 0.861181 Sn\n0.866079 0.365956 0.365956 Sn\n0.365956 0.365956 0.866079 Sn\n0.365956 0.866079 0.365956 Sn\n0.621031 0.125994 0.621031 O\n0.621031 0.621031 0.125994 O\n0.125994 0.621031 0.621031 O\n0.608051 0.608051 0.608051 O\n0.124863 0.124863 0.124863 O\n0.609074 0.104115 0.104115 O\n0.104115 0.104115 0.609074 O\n0.104115 0.609074 0.104115 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Sn",
"density": 6.137227802554503,
"density_atomic": 0.0735708526295897,
"volume": 163.10807298125127,
"volume_molar": 8.1854981215454,
"formula_full": "Sn4 O8",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -79.02264987,
"energy_per_atom": -6.585220822499999,
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"updated_at": "2021-11-28T01:37:46.731000Z",
"spacegroup": 160
},
{
"id": "mp-1183084",
"created_at": "2022-09-04T14:47:00.480880Z",
"structure_string": "Ac3 Tm1\n1.0\n-2.743669 2.743669 5.436379\n2.743669 -2.743669 5.436379\n2.743669 2.743669 -5.436379\nAc Tm\n3 1\ndirect\n0.750000 0.250000 0.500000 Ac\n0.250000 0.750000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.000000 Tm\n",
"nsites": 4,
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"elements": [
"Ac",
"Tm"
],
"chemical_system": "Ac-Tm",
"density": 8.621865772366718,
"density_atomic": 0.024435815714706512,
"volume": 163.69414660434805,
"volume_molar": 24.644729810986497,
"formula_full": "Ac3 Tm1",
"formula_reduced": "Ac3Tm",
"formula_anonymous": "AB3",
"energy": -16.55012865,
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"total_magnetization": 0.0028679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.361000Z",
"spacegroup": 139
},
{
"id": "mp-570891",
"created_at": "2022-09-04T14:47:00.338879Z",
"structure_string": "K1 Br1\n1.0\n4.043499 0.000000 0.000000\n0.000000 4.043499 0.000000\n0.000000 0.000000 4.043499\nK Br\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Br\n",
"nsites": 2,
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"elements": [
"K",
"Br"
],
"chemical_system": "Br-K",
"density": 2.9890448568342385,
"density_atomic": 0.030252270539360002,
"volume": 66.11074026321036,
"volume_molar": 19.906409180642612,
"formula_full": "K1 Br1",
"formula_reduced": "KBr",
"formula_anonymous": "AB",
"energy": -6.65856933,
"energy_per_atom": -3.329284665,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:46.849000Z",
"spacegroup": 221
},
{
"id": "mp-7022",
"created_at": "2022-09-04T14:46:41.270834Z",
"structure_string": "V10 As6\n1.0\n-4.729480 4.729480 2.472804\n4.729480 -4.729480 2.472804\n4.729480 4.729480 -2.472804\nV As\n10 6\ndirect\n0.422457 0.273902 0.696358 V\n0.750000 0.250000 0.500000 V\n0.922457 0.226098 0.148555 V\n0.250000 0.750000 0.500000 V\n0.273902 0.577543 0.851445 V\n0.577543 0.726098 0.303642 V\n0.077543 0.773902 0.851445 V\n0.226098 0.077543 0.303642 V\n0.726098 0.422457 0.148555 V\n0.773902 0.922457 0.696358 V\n0.835821 0.664179 0.500000 As\n0.164179 0.335821 0.500000 As\n0.750000 0.750000 0.000000 As\n0.335821 0.835821 0.171642 As\n0.664179 0.164179 0.828358 As\n0.250000 0.250000 0.000000 As\n",
"nsites": 16,
"nelements": 2,
"elements": [
"V",
"As"
],
"chemical_system": "As-V",
"density": 7.197242618008096,
"density_atomic": 0.07231751764511782,
"volume": 221.24653225123757,
"volume_molar": 8.327360999242702,
"formula_full": "V10 As6",
"formula_reduced": "V5As3",
"formula_anonymous": "A3B5",
"energy": -125.69701873,
"energy_per_atom": -7.856063670625,
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"energy_uncorrected": -125.69701873,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:44.288000Z",
"spacegroup": 140
},
{
"id": "mp-696673",
"created_at": "2022-09-04T14:46:55.066198Z",
"structure_string": "Cr7 Se8\n1.0\n3.760546 6.046721 0.000000\n-3.760546 6.046721 0.000000\n0.000000 5.951759 6.477760\nCr Se\n7 8\ndirect\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.231229 0.768771 0.500000 Cr\n0.768771 0.231229 0.500000 Cr\n0.232819 0.232819 0.010891 Cr\n0.767181 0.767181 0.989109 Cr\n0.049001 0.049001 0.664006 Se\n0.950999 0.950999 0.335994 Se\n0.536069 0.536069 0.667989 Se\n0.463931 0.463931 0.332011 Se\n0.529196 0.041505 0.168725 Se\n0.958495 0.470804 0.831275 Se\n0.041505 0.529196 0.168725 Se\n0.470804 0.958495 0.831275 Se\n",
"nsites": 15,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cr-Se",
"density": 5.612176078717732,
"density_atomic": 0.050917324375692435,
"volume": 294.5952126102072,
"volume_molar": 11.8272922504053,
"formula_full": "Cr7 Se8",
"formula_reduced": "Cr7Se8",
"formula_anonymous": "A7B8",
"energy": -105.37357509,
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"updated_at": "2021-11-28T01:37:42.532000Z",
"spacegroup": 12
},
{
"id": "mp-1100708",
"created_at": "2022-09-04T14:46:56.257019Z",
"structure_string": "Mg10 Si12\n1.0\n4.031728 0.000000 0.000000\n0.000000 6.583145 0.000000\n0.000000 1.363693 15.112809\nMg Si\n10 12\ndirect\n0.500000 0.994927 0.037111 Mg\n0.500000 0.173548 0.469207 Mg\n0.000000 0.103051 0.329427 Mg\n0.000000 0.844685 0.533703 Mg\n0.000000 0.701037 0.961375 Mg\n0.000000 0.295990 0.123323 Mg\n0.000000 0.520873 0.387339 Mg\n0.000000 0.322798 0.616320 Mg\n0.000000 0.230130 0.885723 Mg\n0.000000 0.763180 0.206149 Mg\n0.500000 0.392628 0.989623 Si\n0.500000 0.566874 0.840449 Si\n0.500000 0.004227 0.646385 Si\n0.500000 0.565426 0.511255 Si\n0.500000 0.059854 0.210696 Si\n0.500000 0.265018 0.751207 Si\n0.500000 0.622262 0.665903 Si\n0.500000 0.409596 0.263195 Si\n0.500000 0.603138 0.109964 Si\n0.000000 0.793479 0.747572 Si\n0.500000 0.942096 0.853191 Si\n0.500000 0.825453 0.364382 Si\n",
"nsites": 22,
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"density": 2.4013980600523137,
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"volume": 401.1158648042206,
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"formula_full": "Mg10 Si12",
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"energy": -77.34324158,
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"updated_at": "2021-11-28T01:37:46.868000Z",
"spacegroup": 6
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{
"id": "mp-1075649",
"created_at": "2022-09-04T14:46:55.067865Z",
"structure_string": "Mg10 Si18\n1.0\n6.741095 0.000000 0.000000\n-3.222983 -6.418848 0.000000\n-1.212756 0.456796 -12.561557\nMg Si\n10 18\ndirect\n0.604905 0.997431 0.708269 Mg\n0.745491 0.043038 0.412267 Mg\n0.201764 0.669334 0.533068 Mg\n0.744974 0.448139 0.344768 Mg\n0.772123 0.702693 0.573646 Mg\n0.341474 0.212593 0.490051 Mg\n0.544433 0.077425 0.087501 Mg\n0.353484 0.171905 0.865734 Mg\n0.989556 0.494551 0.102949 Mg\n0.011338 0.349605 0.868457 Mg\n0.268025 0.251109 0.168965 Si\n0.481934 0.622699 0.917005 Si\n0.003724 0.868244 0.352953 Si\n0.117935 0.265123 0.652198 Si\n0.129254 0.397940 0.299050 Si\n0.007796 0.748414 0.808172 Si\n0.402727 0.744170 0.238202 Si\n0.697570 0.417847 0.739369 Si\n0.755488 0.795809 0.186545 Si\n0.174083 0.958314 0.663040 Si\n0.827669 0.922694 0.886067 Si\n0.929448 0.067249 0.061758 Si\n0.369250 0.044839 0.293742 Si\n0.438280 0.563946 0.723354 Si\n0.239328 0.756449 0.963649 Si\n0.572367 0.473299 0.073894 Si\n0.811201 0.325560 0.575754 Si\n0.463930 0.609460 0.409303 Si\n",
"nsites": 28,
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],
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"density": 2.2869755737898894,
"density_atomic": 0.051514207007384676,
"volume": 543.5393773214084,
"volume_molar": 11.690252281543835,
"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
"formula_anonymous": "A5B9",
"energy": -109.40887143,
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{
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"updated_at": "2021-11-28T01:37:51.198000Z",
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},
{
"id": "mp-1187305",
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"structure_string": "Tb3 Sc1\n1.0\n4.930382 0.000000 0.000000\n0.000000 4.930382 0.000000\n0.000000 0.000000 4.930382\nTb Sc\n3 1\ndirect\n0.000000 0.500000 0.500000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Sc\n",
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{
"id": "mp-1244963",
"created_at": "2022-09-04T14:47:05.636004Z",
"structure_string": "Be50 O50\n1.0\n10.075785 0.332855 -0.610068\n0.306836 8.960658 -0.076691\n-0.604480 -0.088279 9.241369\nBe O\n50 50\ndirect\n0.430710 0.508060 0.693331 Be\n0.152128 0.385558 0.024933 Be\n0.612360 0.849300 0.015682 Be\n0.111723 0.120503 0.902331 Be\n0.720977 0.525258 0.071562 Be\n0.837635 0.787999 0.830529 Be\n0.049372 0.259213 0.396282 Be\n0.254877 0.020787 0.326099 Be\n0.755940 0.586892 0.555916 Be\n0.163578 0.208724 0.221424 Be\n0.364536 0.167970 0.492801 Be\n0.800084 0.290400 0.422715 Be\n0.321685 0.666276 0.186945 Be\n0.928657 0.082282 0.607125 Be\n0.170099 0.474932 0.321847 Be\n0.523237 0.864110 0.240005 Be\n0.942450 0.591497 0.095950 Be\n0.842475 0.140506 0.167279 Be\n0.780990 0.959978 0.339391 Be\n0.612040 0.796258 0.744777 Be\n0.591423 0.275454 0.221755 Be\n0.524358 0.612739 0.976608 Be\n0.993793 0.000766 0.318071 Be\n0.172090 0.928129 0.096005 Be\n0.398764 0.944937 0.584099 Be\n0.564166 0.392475 0.472086 Be\n0.186669 0.713913 0.622269 Be\n0.206486 0.153831 0.715800 Be\n0.825493 0.528771 0.777145 Be\n0.550349 0.006289 0.454410 Be\n0.060530 0.405631 0.809504 Be\n0.724009 0.064627 0.871981 Be\n0.519283 0.571146 0.228048 Be\n0.923475 0.814490 0.124203 Be\n0.347369 0.736652 0.748985 Be\n0.256763 0.441455 0.776814 Be\n0.925625 0.804367 0.551739 Be\n0.885533 0.314124 0.971810 Be\n0.669008 0.297825 0.906272 Be\n0.781990 0.297629 0.672503 Be\n0.126814 0.746667 0.346262 Be\n0.390270 0.660179 0.455195 Be\n0.386189 0.093728 0.062142 Be\n0.188095 0.685752 0.932051 Be\n0.611888 0.115038 0.655747 Be\n0.062037 0.908833 0.801632 Be\n0.966556 0.614191 0.401886 Be\n0.414771 0.193378 0.805737 Be\n0.025522 0.394882 0.583680 Be\n0.457850 0.386124 0.009249 Be\n0.406798 0.378371 0.820601 O\n0.493628 0.698121 0.823015 O\n0.700050 0.891182 0.886015 O\n0.073222 0.068503 0.719364 O\n0.952777 0.492163 0.703599 O\n0.942492 0.247562 0.516162 O\n0.334426 0.792396 0.580914 O\n0.065160 0.977145 0.968494 O\n0.583673 0.168033 0.819026 O\n0.834149 0.671520 0.462220 O\n0.989709 0.679208 0.237707 O\n0.212370 0.198275 0.401133 O\n0.154431 0.330470 0.693967 O\n0.567424 0.426784 0.303334 O\n0.133009 0.913665 0.304086 O\n0.176245 0.377479 0.183549 O\n0.646494 0.683674 0.086610 O\n0.394171 0.998202 0.414666 O\n0.864880 0.452968 0.085383 O\n0.280852 0.571210 0.680984 O\n0.481008 0.523535 0.544375 O\n0.928392 0.842677 0.721879 O\n0.729241 0.402322 0.534921 O\n0.780714 0.376309 0.822507 O\n0.610069 0.433075 0.991686 O\n0.284330 0.145626 0.899370 O\n0.169383 0.508336 0.913278 O\n0.069040 0.726788 0.501786 O\n0.731678 0.663099 0.716555 O\n0.257064 0.071405 0.159420 O\n0.907440 0.970461 0.461822 O\n0.000281 0.171015 0.248961 O\n0.742007 0.211281 0.280880 O\n0.793751 0.176135 0.997459 O\n0.222745 0.760385 0.080395 O\n0.564316 0.936444 0.625944 O\n0.531069 0.207253 0.510281 O\n0.415764 0.554464 0.079279 O\n0.635917 0.935042 0.345263 O\n0.251172 0.617850 0.337353 O\n0.858937 0.952839 0.195747 O\n0.051512 0.447123 0.417737 O\n0.475522 0.236484 0.100917 O\n0.344637 0.110615 0.652837 O\n0.193589 0.786246 0.793641 O\n0.493987 0.933419 0.081439 O\n0.911846 0.715422 0.980403 O\n0.038994 0.288550 0.936050 O\n0.459123 0.719007 0.299447 O\n0.778931 0.124758 0.679171 O\n",
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}
]
}