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{
"id": "mp-999133",
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{
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{
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},
{
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"structure_string": "Cs1 Br1 O3\n1.0\n3.460485 -3.316076 0.000000\n3.460485 3.316076 0.000000\n0.282792 0.000000 4.784490\nCs Br O\n1 1 3\ndirect\n0.998303 0.998303 0.998303 Cs\n0.466658 0.466658 0.466658 Br\n0.522734 0.118641 0.522734 O\n0.522734 0.522734 0.118641 O\n0.118641 0.522734 0.522734 O\n",
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{
"id": "mp-1199646",
"created_at": "2022-09-04T14:44:30.629733Z",
"structure_string": "Li4 Zn8 B20 H80\n1.0\n4.394896 -9.112209 0.000000\n4.394896 9.112209 0.000000\n0.000000 0.000000 15.888028\nLi Zn B H\n4 8 20 80\ndirect\n0.643025 0.356975 0.937316 Li\n0.356975 0.643025 0.062684 Li\n0.856975 0.143025 0.437316 Li\n0.143025 0.856975 0.562684 Li\n0.149794 0.850206 0.262461 Zn\n0.850206 0.149794 0.737539 Zn\n0.350206 0.649794 0.762461 Zn\n0.649794 0.350206 0.237539 Zn\n0.929182 0.070818 0.124930 Zn\n0.070818 0.929182 0.875070 Zn\n0.570818 0.429182 0.624930 Zn\n0.429182 0.570818 0.375070 Zn\n0.759073 0.240927 0.828435 B\n0.240927 0.759073 0.171565 B\n0.740927 0.259073 0.328435 B\n0.259073 0.740927 0.671565 B\n0.862344 0.137656 0.594717 B\n0.137656 0.862344 0.405283 B\n0.637656 0.362344 0.094717 B\n0.362344 0.637656 0.905283 B\n0.045784 0.954216 0.180883 B\n0.954216 0.045784 0.819117 B\n0.454216 0.545784 0.680883 B\n0.545784 0.454216 0.319117 B\n0.658692 0.880897 0.102657 B\n0.880897 0.658692 0.897343 B\n0.380897 0.158692 0.602657 B\n0.158692 0.380897 0.397343 B\n0.341308 0.119103 0.897343 B\n0.119103 0.341308 0.102657 B\n0.619103 0.841308 0.397343 B\n0.841308 0.619103 0.602657 B\n0.757007 0.242993 0.748299 H\n0.242993 0.757007 0.251701 H\n0.742993 0.257007 0.248299 H\n0.257007 0.742993 0.751701 H\n0.692439 0.307561 0.828129 H\n0.307561 0.692439 0.171871 H\n0.807561 0.192439 0.328129 H\n0.192439 0.807561 0.671871 H\n0.900808 0.331655 0.857215 H\n0.331655 0.900808 0.142785 H\n0.831655 0.400808 0.357215 H\n0.400808 0.831655 0.642785 H\n0.099192 0.668345 0.142785 H\n0.668345 0.099192 0.857215 H\n0.168345 0.599192 0.642785 H\n0.599192 0.168345 0.357215 H\n0.798181 0.201819 0.618168 H\n0.201819 0.798181 0.381832 H\n0.701819 0.298181 0.118168 H\n0.298181 0.701819 0.881832 H\n0.911504 0.088496 0.650972 H\n0.088496 0.911504 0.349028 H\n0.588496 0.411504 0.150972 H\n0.411504 0.588496 0.849028 H\n0.992282 0.242934 0.557654 H\n0.242934 0.992282 0.442346 H\n0.742934 0.492282 0.057654 H\n0.492282 0.742934 0.942346 H\n0.007718 0.757066 0.442346 H\n0.757066 0.007718 0.557654 H\n0.257066 0.507718 0.942346 H\n0.507718 0.257066 0.057654 H\n0.041325 0.958675 0.103888 H\n0.958675 0.041325 0.896112 H\n0.458675 0.541325 0.603888 H\n0.541325 0.458675 0.396112 H\n0.988189 0.011811 0.222596 H\n0.011811 0.988189 0.777404 H\n0.511811 0.488189 0.722596 H\n0.488189 0.511811 0.277404 H\n0.196941 0.042192 0.199913 H\n0.042192 0.196941 0.800087 H\n0.542192 0.696941 0.699913 H\n0.696941 0.542192 0.300087 H\n0.803059 0.957808 0.800087 H\n0.957808 0.803059 0.199913 H\n0.457808 0.303059 0.300087 H\n0.303059 0.457808 0.699913 H\n0.715906 0.965582 0.169725 H\n0.965582 0.715906 0.830275 H\n0.465582 0.215906 0.669725 H\n0.215906 0.465582 0.330275 H\n0.284094 0.034418 0.830275 H\n0.034418 0.284094 0.169725 H\n0.534418 0.784094 0.330275 H\n0.784094 0.534418 0.669725 H\n0.767709 0.924162 0.046910 H\n0.924162 0.767709 0.953090 H\n0.424162 0.267709 0.546910 H\n0.267709 0.424162 0.453090 H\n0.232291 0.075838 0.953090 H\n0.075838 0.232291 0.046910 H\n0.575838 0.732291 0.453090 H\n0.732291 0.575838 0.546910 H\n0.570067 0.910815 0.072678 H\n0.910815 0.570067 0.927322 H\n0.410815 0.070067 0.572678 H\n0.070067 0.410815 0.427322 H\n0.429933 0.089185 0.927322 H\n0.089185 0.429933 0.072678 H\n0.589185 0.929933 0.427322 H\n0.929933 0.589185 0.572678 H\n0.593892 0.735829 0.121115 H\n0.735829 0.593892 0.878885 H\n0.235829 0.093892 0.621115 H\n0.093892 0.235829 0.378885 H\n0.406108 0.264171 0.878885 H\n0.264171 0.406108 0.121115 H\n0.764171 0.906108 0.378885 H\n0.906108 0.764171 0.621115 H\n",
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"B",
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],
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{
"id": "mp-726396",
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"structure_string": "Sb2 N4 Cl10\n1.0\n3.797673 6.462881 0.000000\n-3.797673 6.462881 0.000000\n0.000000 3.268389 11.630918\nSb N Cl\n2 4 10\ndirect\n0.129317 0.129317 0.748383 Sb\n0.870683 0.870683 0.251617 Sb\n0.796577 0.796577 0.623277 N\n0.203423 0.203423 0.376723 N\n0.397309 0.397309 0.886521 N\n0.602691 0.602691 0.113479 N\n0.932160 0.362734 0.882797 Cl\n0.362734 0.932160 0.882797 Cl\n0.067840 0.637266 0.117203 Cl\n0.637266 0.067840 0.117203 Cl\n0.822731 0.252319 0.668996 Cl\n0.252319 0.822731 0.668996 Cl\n0.177269 0.747681 0.331004 Cl\n0.747681 0.177269 0.331004 Cl\n0.298786 0.298786 0.617598 Cl\n0.701214 0.701214 0.382402 Cl\n",
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{
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"structure_string": "K1 Rb2 Co1 F6\n1.0\n0.000000 4.414664 4.414664\n4.414664 0.000000 4.414664\n4.414664 4.414664 0.000000\nK Rb Co F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Co\n0.787458 0.212542 0.212542 F\n0.787458 0.787458 0.212542 F\n0.212542 0.212542 0.787458 F\n0.212542 0.787458 0.787458 F\n0.787458 0.212542 0.787458 F\n0.212542 0.787458 0.212542 F\n",
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{
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{
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"structure_string": "Cr4 Hg4 O18\n1.0\n2.663204 6.018950 0.000000\n-2.663204 6.018950 0.000000\n0.000000 4.396955 13.075487\nCr Hg O\n4 4 18\ndirect\n0.155888 0.544750 0.597877 Cr\n0.455250 0.844112 0.902123 Cr\n0.844112 0.455250 0.402123 Cr\n0.544750 0.155888 0.097877 Cr\n0.337381 0.908464 0.623843 Hg\n0.091536 0.662619 0.876157 Hg\n0.662619 0.091536 0.376157 Hg\n0.908464 0.337381 0.123843 Hg\n0.294538 0.605754 0.664533 O\n0.394246 0.705462 0.835467 O\n0.705462 0.394246 0.335467 O\n0.605754 0.294538 0.164533 O\n0.872319 0.615007 0.663955 O\n0.384993 0.127681 0.836045 O\n0.127681 0.384993 0.336045 O\n0.615007 0.872319 0.163955 O\n0.392733 0.202418 0.574604 O\n0.797582 0.607267 0.925396 O\n0.607267 0.797582 0.425396 O\n0.202418 0.392733 0.074604 O\n0.089830 0.737038 0.488004 O\n0.262962 0.910170 0.011996 O\n0.910170 0.262962 0.511996 O\n0.737038 0.089830 0.988004 O\n0.895401 0.104599 0.750000 O\n0.104599 0.895401 0.250000 O\n",
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{
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"structure_string": "Cr6 Si10\n1.0\n0.000000 0.000000 -4.709704\n-4.635712 -4.635712 -2.354852\n-4.635712 4.635712 -2.354852\nCr Si\n6 10\ndirect\n0.672766 0.154469 0.500000 Cr\n0.327234 0.845531 0.500000 Cr\n0.827234 0.500000 0.845531 Cr\n0.172766 0.500000 0.154469 Cr\n0.250000 0.000000 0.000000 Cr\n0.750000 0.000000 0.000000 Cr\n0.234747 0.695504 0.835003 Si\n0.765253 0.304496 0.164997 Si\n0.265253 0.164997 0.304496 Si\n0.734747 0.835003 0.695504 Si\n0.069749 0.164997 0.695504 Si\n0.930251 0.835003 0.304496 Si\n0.569749 0.695504 0.164997 Si\n0.430251 0.304496 0.835003 Si\n0.750000 0.500000 0.500000 Si\n0.250000 0.500000 0.500000 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cr-Si",
"density": 4.863220261882954,
"density_atomic": 0.07904301180723611,
"volume": 202.42143655937028,
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"formula_full": "Cr6 Si10",
"formula_reduced": "Cr3Si5",
"formula_anonymous": "A3B5",
"energy": -108.90012038,
"energy_per_atom": -6.80625752375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -109.61012038,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:43.578000Z",
"spacegroup": 140
},
{
"id": "mp-1103379",
"created_at": "2022-09-04T14:44:49.858610Z",
"structure_string": "Cs4 Sn2 Se6\n1.0\n3.837966 7.613313 0.000000\n-3.837966 7.613313 0.000000\n0.000000 6.361949 8.878215\nCs Sn Se\n4 2 6\ndirect\n0.311065 0.311065 0.317839 Cs\n0.688935 0.688935 0.682161 Cs\n0.086164 0.086164 0.130374 Cs\n0.913836 0.913836 0.869626 Cs\n0.379259 0.379259 0.686557 Sn\n0.620741 0.620741 0.313443 Sn\n0.387520 0.387520 0.908760 Se\n0.612480 0.612480 0.091240 Se\n0.199851 0.199851 0.725956 Se\n0.800149 0.800149 0.274044 Se\n0.754380 0.245620 0.500000 Se\n0.245620 0.754380 0.500000 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Se"
],
"chemical_system": "Cs-Se-Sn",
"density": 3.9775945516296174,
"density_atomic": 0.02312867664458055,
"volume": 518.8364290964225,
"volume_molar": 26.03755006195347,
"formula_full": "Cs4 Sn2 Se6",
"formula_reduced": "Cs2SnSe3",
"formula_anonymous": "AB2C3",
"energy": -46.57271186,
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"updated_at": "2021-11-28T01:36:43.866000Z",
"spacegroup": 12
},
{
"id": "mp-31107",
"created_at": "2022-09-04T14:44:30.651473Z",
"structure_string": "As4 Pb16 O26\n1.0\n5.343772 5.548268 0.000000\n-5.343772 5.548268 0.000000\n0.000000 2.042175 14.839254\nAs Pb O\n4 16 26\ndirect\n0.157045 0.157045 0.902908 As\n0.252256 0.747744 0.500000 As\n0.747744 0.252256 0.500000 As\n0.842955 0.842955 0.097092 As\n0.260044 0.260044 0.481415 Pb\n0.565508 0.565508 0.284098 Pb\n0.837942 0.330968 0.098656 Pb\n0.669032 0.162058 0.901344 Pb\n0.739956 0.739956 0.518585 Pb\n0.075831 0.075831 0.299332 Pb\n0.079276 0.542441 0.294528 Pb\n0.162058 0.669032 0.901344 Pb\n0.434492 0.434492 0.715902 Pb\n0.457559 0.920724 0.705472 Pb\n0.325622 0.325622 0.116541 Pb\n0.674378 0.674378 0.883459 Pb\n0.542441 0.079276 0.294528 Pb\n0.920724 0.457559 0.705472 Pb\n0.924169 0.924169 0.700668 Pb\n0.330968 0.837942 0.098656 Pb\n0.770860 0.036538 0.140288 O\n0.942091 0.264492 0.431693 O\n0.858541 0.858541 0.981108 O\n0.330492 0.046729 0.193779 O\n0.311215 0.311215 0.863677 O\n0.735508 0.057909 0.568307 O\n0.963462 0.229140 0.859712 O\n0.730504 0.422782 0.568364 O\n0.727919 0.727919 0.667343 O\n0.609244 0.328240 0.209120 O\n0.390756 0.671760 0.790880 O\n0.671760 0.390756 0.790880 O\n0.953271 0.669508 0.806221 O\n0.669508 0.953271 0.806221 O\n0.422782 0.730504 0.568364 O\n0.688785 0.688785 0.136323 O\n0.141459 0.141459 0.018892 O\n0.046729 0.330492 0.193779 O\n0.272081 0.272081 0.332657 O\n0.036538 0.770860 0.140288 O\n0.229140 0.963462 0.859712 O\n0.328240 0.609244 0.209120 O\n0.269496 0.577218 0.431636 O\n0.057909 0.735508 0.568307 O\n0.577218 0.269496 0.431636 O\n0.264492 0.942091 0.431693 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
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"Pb",
"O"
],
"chemical_system": "As-O-Pb",
"density": 7.606774824167496,
"density_atomic": 0.05227697106747284,
"volume": 879.9285624377266,
"volume_molar": 11.519681873357476,
"formula_full": "As4 Pb16 O26",
"formula_reduced": "As2Pb8O13",
"formula_anonymous": "A2B8C13",
"energy": -281.92410529,
"energy_per_atom": -6.128784897608695,
"energy_above_hull": null,
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"formation_energy": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.891000Z",
"spacegroup": 12
}
]
}